Isocyanic Acid Butyl Ester 异氰酸正丁酯

CAS 111-36-4 MFCD00002046

化学结构图

111-36-4
SMILES: CCCCN=C=O

化学属性

Mol. FormulaC5H9NO
Mol. Weight99.13
Refractive index1.4040 to 1.4080
Vapor Density3 (vs air)
Boiling Point115°C
Vapor Pressure10.6 mmHg ( 20 °C)
Density0.88
Flash Point19°C(lit.)
TSCAYes
Solubility溶于丙酮、苯等多数有机溶剂。
Melting Point85.5℃

别名和识别编码

Chemical NameIsocyanic Acid Butyl Ester
MDL NumberMFCD00002046
CAS Number111-36-4
Synonym ISOCYANATOBUTANE 异氰酸正丁酯 BUTYL ISOCYANATE(N-) BIC 异氰酸丁酯 Butane, 1-isocyanato- N-BUTYL ISOCYANATE 1-Isocyanatobutane; n-Butyl isocyanate 1-丁基异氰酸酯 n-Butyl isocyanate 丁基异氰酸酯 ISOCYANIC ACID N-BUTYL ESTER butyl isocyanate AKOS BBS-00004256 n-bic ISOCYANIC ACID BUTYL ESTER Butylisocyanat 1-butyl isocyanate n-C4H9NCO 1-isocyanato-butane BUTYL ISOCYANATE, STAB. butane,1-isocyanato- N-BUTYL ISOCYANATE 99% n-butylisocyanate(asimpurity) 1-Isocyanatobutane n-Butylisocyanat 二甲氨基甲酰氯 n-butyl isocynate HYLENE PARA-PHENYLENEDIISOCYANATE (PPDI) N-异氰酸丁酯 1-BUTYL ISOCYANATE Butyl isocyanate Isocyanic acid, butyl ester Isocyansäurebutylester BUTYL ISOCYANATE 1-isocyanato-butan
PubChem Substance ID125309545
EC Number203-862-8
Beilstein Registry Number773917
Merck Number1575
Reaxys-RN773917
Chemical Name Translation异氰酸正丁酯
Wiswesser Line NotationOCN4
LabNetwork Molecule IDLN00221066
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分类

  • {Chemicalbook} 农药中间体: 杀菌剂中间体: 苯并咪唑类杀菌剂
  • {SNA} Building Blocks, Chemical Synthesis, Isocyanates, Nitrogen Compounds, Organic Building Blocks
  • {uni_hamburg} no charge; isocyanate; 1fragment

产品应用

  • 有机合成中间体,用于杀菌剂苯莱特的生产。

相关文献及参考

  • Merck:13,1574
  • Short: III/35E
  • Short: III/35B
  • Merck:13,1574 Beilstein: 4,IV,595

安全信息

GHS Symbol
WGK Germany1
Hazard statements
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
  • H330 Fatal if inhaled 吸入致命
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled 吸入可能导致过敏或哮喘症状或呼吸困难
  • H225 Highly flammable liquid and vapour 高度易燃液体和蒸气
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSNQ8250000
Precautionary statements
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P284 Wear respiratory protection.? 佩戴呼吸保护装置。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P305+P351+P338
  • P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P304+P340+P310
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P403+P233
  • P305+P351+P338+P310
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P301+P330+P331+P310
  • P303+P361+P353
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P370+P378
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西,喝水或吸烟。
  • P241 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P301+P330+P331
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • P241+P242+P243
Signal word Danger
Packing GroupI
UN Number UN2485 UN 2485 6.1/PG 1 2485
Risk Statements
  • R11 Highly flammable 非常易燃
  • R26 Very toxic by inhalation 吸入极毒
  • R21/22 Harmful in contact with skin and if swallowed 皮肤接触和不慎吞咽有害
  • R42/43
  • R37 Irritating to respiratory system 刺激呼吸道
  • R34 Causes burns 会导致灼伤
  • R42 May cause sensitisation by inhalation 吸入会产生过敏反应
  • R22 Harmful if swallowed 吞咽有害
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后,立即用大量水冲洗并征求医生意见;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
  • S28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) 皮肤接触后,立即用大量…(由生产厂家指定)冲洗;
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时,立即求医(可能时出示标签);
  • S22 Do not breathe dust 不要吸入粉尘;
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾;
Storage condition Moisture Sensitive 0-10 0-10°C 2-8°C
Hazard Codes F,T+ F;T+
Hazard Class6.1/3
Warnings 危化品目录(2015) 危险化学品
TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 3 gm/m3
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
   GTPZAB Gigiena Truda i Professional'nye Zabolevaniya.  Labor Hygiene and
   Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR)
   V.1-36, 1957-1992. For publisher information, see MTPEEI
   Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPEC

TYPE OF TEST            : LD50 - Lethal dose, 50 percen

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#05701

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : >1 gm/kg
TOXIC EFFECTS :
   Skin and Appendages - dermatitis, other (after systemic exposure)
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: OTS0528347

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent -

TYPE

其他信息

  • 急性毒性:口服-大鼠 LD50: 600 毫克/公斤; 口服-小鼠 LD50: 150 毫克/公斤
  • Sigma Aldrich:111-36-4(sigmaaldrich)
  • 用途三:有机合成中间体,用于杀菌剂苯莱特的生产。
  • 方法二:由正丁胺与光气作用而得。将正丁胺、邻二氯苯加入反应器中,在搅拌下通干燥的氯化氢气体直至饱和,然后在110-160℃通入过量光气,至溶液变清后再通入20-30min,通毕,蒸馏,收集160℃以前馏分,再经蒸馏,收集106-120℃馏分,加入无水碳酸钾静置,过滤而得成品。此外,由溴丁烷与氰酸钾在有机溶剂(二甲基甲酰胺)中作用,亦可制得。
  • F:10-19-21
  • 用途二:正丁基异氰酸酯是杀菌剂苯菌灵的中间体,用光气法制备磺酰脲类除草剂时需用正丁基异氰酸酯作为催化剂,使反应平稳和收率高。
  • 方法一:其制备方法是在反应釜中投入计算量的二甲苯、正丁胺,在常温下滴加浓盐酸,滴加1h,然后回流分水约8h,温度升至140℃成盐完毕,稍降温开始通光气,回流反应,通完光气维持回流反应2h,然后通氮气,排除过量光气,并降至室温,将料液精馏收集114~116℃馏分即得产品。
  • 爆炸物危险特性:与空气混合可爆
  • 蒸气密度:3 (vs air)
  • 遇水分解。
  • 异氰酸正丁酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 I0118 异氰酸丁酯 Butyl Isocyanate 500ML 1600元 2014/06/02 I0118 异氰酸丁酯 Butyl Isocyanate 25ML 150元
  • 类别:易燃液体
  • MOL 文件:111-36-4.mol
  • 外观性质:无色液体,有刺激气味。易潮解。
  • 下游产品:3-(4-甲氧基-6-甲基-1,3,5-三嗪-2-基)-1-(2-甲氧基甲酰基苯基)磺酰脲 --> 氯磺隆 --> 苯磺隆 --> 邻氯苯磺酰基异氰酸酯 --> 邻乙氧基羰基苯磺酰基异氰酸酯 --> 苯菌灵 --> 2-甲氧基羰基噻吩-3-磺酰基异氰酸酯 --> 邻甲氧基羰基苄基磺酰基异氰酸酯 --> 邻-(2-甲氧基乙氧基)苯磺酰异氰酸酯
  • TCI Shanghai:异氰酸正丁酯 Butyl Isocyanate,>;98.0%(GC)(111-36-4)
  • Alfa Aesar:1-Butyl isocyanate, 97%(111-36-4)
  • 上游原料:碳酸钾 --> 二甲苯 --> 光气(无法供) --> 邻二氯苯 --> 浓盐酸 --> 溴丁烷 --> 正丁胺 --> 氰酸钾
  • 职业标准:TWA 0.5 毫克/立方米; STEL 1 毫克/立方米
  • 用途一:用作医药、农药、染料中间体
  • 毒性分级:高毒
  • 灭火剂:干粉, 二氧化碳; 1211; 泡沫
  • 可燃性危险特性:易燃; 热分解排出有毒氮氧化物烟雾
  • 图谱信息:异氰酸正丁酯(111-36-4)质谱(MS) 异氰酸正丁酯(111-36-4)红外图谱(IR1) 异氰酸正丁酯(111-36-4)核磁图( 13 CNMR) 异氰酸正丁酯(111-36-4)核磁图( 1 HNMR)
  • 蒸气压:10.6 mm Hg ( 20 °C)
  • MSDS 信息:丁基异氰酸酯(111-36-4).msds
  • 储运特性:库房通风低温干燥; 与氧化剂分开储运存放

系列性分类


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