CAS 1943-67-5 1-Tert-butyl-4-isocyanatobenzene (HCID 2735695)

基本情報

CAS: 1943-67-5
標準SMILES: CC(C)(C)c1ccc(N=C=O)cc1
InChIKey: WUWBDQJTQTVBSQ-UHFFFAOYSA-N
分子式: C11H13NO
平均分子量: 175.23 g/mol
単同位体質量: 175.09971404

名称と識別子

優先名称: 1-Tert-butyl-4-isocyanatobenzene
IUPAC: 1-tert-butyl-4-isocyanatobenzene
現地名: イソシアン酸4-(TERT-ブチル)フェニル
英語名: 4-tert-Butylphenyl isocyanate
分子式: C11H13NO
分子量: 175.23

名称と別名

1-tert-butyl-4-isocyanatobenzeneRefChem:436753627-265-04-tert-Butylphenyl isocyanate1943-67-51-(tert-butyl)-4-isocyanatobenzeneBenzene, 1-(1,1-dimethylethyl)-4-isocyanato-MFCD000407184-tert-butylPHENylisoCYANATE1-tert-butyl-4-isocyanato-benzene4-(tert-butyl)phenyl isocyanate4-Tert-Butylphenyl-Isocyanate

名称をさらに表示

イソシアン酸4-(TERT-ブチル)フェニルイソシアン酸4‐(TERT‐ブチル)フェニル1-TERT-ブチル-4-イソシアナトベンゼンイソシアン酸4-TERT-ブチルフェニル4-(tert-Butyl)phenylisocyanate97%1-(1,1-Dimethylethyl)-4-isocyanatobenzene

4-t-butylphenylisocyanatetert-butylphenyl isocyanate4-tertbutylphenyl isocyanate4-t-butyl-phenyl isocyanate4-tert.butyl-phenylisocyanat4-tert-butyl phenylisocyanateSCHEMBL8273334-(tert-butyl)benzenisocyanate

データベース識別子

CAS: 1943-67-5
PubChem CID: 2735695
DTXSID: DTXSID70370888
EC Number: 627-265-0
Nikkaji: J2.861.679A

物性

構造計算による物性

XLogP: 4.4
極性表面積: 29.4 Å²
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: 2
重原子数: 13
形式電荷: 0
複雑度: 203

物理化学的性質

沸点: 236 · 236-237 °C(lit.)
比重(密度): 0.986 g/mL · 0.986 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5190(lit.)
闪点: 210 °F · 210 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
色: colorless
InChI: 1S/C11H13NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
InChIKey: WUWBDQJTQTVBSQ-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(cc1)N=C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: 2206
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用4-tert-butylphenyl isocyanate may be used in the synthesis of N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)sulfamoyl]-1,3-dihydro-2H-isoindole-2-carboxamide.