基本情報
- CAS
1609-86-5- 標準SMILES
CC(C)(C)N=C=O- InChIKey
MGOLNIXAPIAKFM-UHFFFAOYSA-N- 分子式
- C5H9NO
- 平均分子量
- 99.13 g/mol
- 単同位体質量
- 99.06841391
概要
Tert-butyl isocyanate appears as a clear colorless liquid with a pungent odor. Very toxic by ingestion, may also be toxic by skin absorption and inhalation. Vapors heavier than air. Less dense than water and insoluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.
名称と識別子
- 優先名称
- tert-Butyl isocyanate
- IUPAC
- 2-isocyanato-2-methylpropane
- 現地名
- イソシアン酸 t-ブチル
- 英語名
- tert-Butylisocyanate
- 分子式
- C5H9NO
- 分子量
- 99.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
1609-86-5- PubChem CID
- 62412
- DTXSID
DTXSID6061818- UNII
- 2RHQ1BS36D
- EC Number
- 216-544-9
- Nikkaji
- J68.769C
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 29.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 95.1
実験および物理化学的性質
Chemical Classes
Toxic Gases & Vapors -> Monoisocyanates
Flammable agents - 3rd degree
Physical Description
Tert-butyl isocyanate appears as a clear colorless liquid with a pungent odor. Very toxic by ingestion, may also be toxic by skin absorption and inhalation. Vapors heavier than air. Less dense than water and insoluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.
Colorless liquid with a pungent odor; [CAMEO]
物理化学的性質
- 融点
- 85.5 °C · 85.5°C
- 沸点
- 85 · 85-86 °C(lit.)
- 比重(密度)
- 0.868 g/mL · 0.868 g/mL at 25 °C(lit.)
- 蒸気圧
- 79 hPa · 79hPa at 20℃
- 屈折率
- 20 · n20/D 1.386(lit.)
- 闪点
- 24 °F · 24 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(可溶)、DMSO(微量)
- 外見
- 液体
- 色
- 無色透明
- 水溶解度
- 1000 g/L · 1000g/L at 25℃
- BRN
- 969479 · 969479
- 安定性
- 吸湿性、湿気に敏感
- LogP
- 0.4 · 0.4
- CAS データベース
- 1609 · 1609-86-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Propane, 2-isocyanato-2-methyl-(1609-86-5)
- EPAの化学物質情報
- tert-Butyl isocyanate (1609-86-5)
化学的性質
化学的特性Clear colorless liquid
安全と法規制
GHS分類
GHS Classification
Danger
H225 (98.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P333+P317, P342+P316, P362+P364, P363, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 194 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 03-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12810
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.
Reactivity Profile
TERT-BUTYL ISOCYANATE can react exothermically with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizing agents, hydrides, phenols, and peroxides. May undergo polymerization with acids and bases. May react with water to form tert-butylamine and carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer 1969].
DOT Hazard Classification
tert-Butyl isocyanate
UN2484
Div 6.1 Poisonous materials (49 eCFR § 173.132)
Div 6.1 Poisonous materials (49 eCFR § 173.132)
PG I: the degree of danger presented by the material is great
安全と保護具
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
General First Aid:
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].
Isolation and Evacuation
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Immediate precautionary measure
Small spill:
Small spill:
Protective Action Criteria (PAC)
1.1 [mg/m3]
12 [mg/m3]
70 [mg/m3]
毒性情報
安全データ
- F
- 10-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2484
- hs_code
- 29291090
- risk_code
- 11-14-22-26-34-37-42-36/37/38-23/24/25-10
- 化審法
- (2)-1690
- 消防法
- 危-4-1-II
- hazard_code
- F,T+,T
- safety_code
- 16-26-36/37/39-45-43-30-7/9
- hazard_class
- 6.1
- packing_group
- I
化学と産業
用途と製造
応用分野
一般的な説明A clear colorless liquid with a pungent odor. Flash point 68°F. Very toxic by ingestion, may also be toxic by skin absorption and inhalation. Vapors heavier than air. Less dense than water and insoluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.
調製方法
純化方法It is LACHRYMATORY and TOXIC, and should have IR with 2251 (CN) cm-1 and no OH bands. The NMR should have one band at 1.37 ppm from TMS. Purify it by fractional distillation under reduced pressure. [Greene & Bergmark J Org Chem 36 3056 1971, Curtius J Prakt Chem 125 152 1930, Beilstein 4 IV 669.]
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