イソシアン酸 t-ブチル

tert-Butyl isocyanate

HCID 62412

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

TERT-BUTYL ISOCYANATE1609-86-52-Isocyanato-2-methylpropanePropane, 2-isocyanato-2-methyl-t-butylisocyanate1,1-Dimethylethyl isocyanateIsocyanic acid, tert-butyl ester2RHQ1BS36DDTXSID6061818RefChem:894669DTXCID3035181216-544-9
名称をさらに表示
イソシアン酸 t-ブチルtert-ブチルイソシアナートイソシアン酸tert-ブチル1,1-ジメチルエチルイソシアナートtert-ブチルイソシアナトイソシアン酸t-ブチルTERT-ブチルイソシアネートイソシアン酸 tert-ブチル2-イソシアナト-2-メチルプロパンTERT-BUTYL ISOCYANATE, STAB.t-C4H9NCOTertbuty IsocyanateTert-Butyl Isocyanatleft-Butyl isocyanate
tert-butylisocyanateT-BUTYL ISOCYANATE2-isocyanato-2-methyl-propaneIsocyanic Acid tert-Butyl EsterMFCD00002035Butyl isocyanate, Tert-UNII-2RHQ1BS36DCCRIS 3590

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

実験および物理化学的性質

Chemical Classes · 2 件

Toxic Gases & Vapors -> Monoisocyanates

Flammable agents - 3rd degree

SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Density0.8670 @ 7°C
Physical Description · 2 件

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

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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

Hazards IdentificationToxic/poison by inhalation (TIH/PIH)
Regulatory Information · 2 件

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.)

DOT LabelPoison Inhalation Hazard Flammable Liquid
Fire Hazards · 2 件

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 · 2 件

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.

Hazards SummaryHighly flammable and water-reactive; Skin contact may cause burns and inhalation severe injury and death; Corrosive and flammable gases may be released; Vapors are heavier than air; Combustion produces oxides of nitrogen; [CAMEO]

安全と保護具

Fire FightingExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Accidental Release Measures · 2 件

· 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 · 2 件

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

General First Aid:

Exposure Control and Personal Protection · 2 件

· 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].

Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Isolation and Evacuation · 4 件

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

Immediate precautionary measure

Small spill:

Small spill:

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

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

化学と産業

用途と製造

General Manufacturing InformationPropane, 2-isocyanato-2-methyl-: ACTIVE
応用分野 · 1 件

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 · 1 件

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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関連反応

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化合物ノート

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