4-イソシアナト-1,2-ジメトキシベンゼン

4-Isocyanato-1,2-dimethoxybenzene

HCID 3517810

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 37527-66-5
標準SMILES: COc1ccc(N=C=O)cc1OC
InChIKey: NYTBFFZQIRSGLL-UHFFFAOYSA-N
分子式: C9H9NO3
平均分子量: 179.17 g/mol
単同位体質量: 179.05824315

名称と識別子

優先名称: 4-Isocyanato-1,2-dimethoxybenzene
IUPAC: 4-isocyanato-1,2-dimethoxybenzene
現地名: 4-イソシアナト-1,2-ジメトキシベンゼン
英語名: 3 4-Dimethoxyphenyl isocyanate 98
分子式: C9H9NO3
分子量: 179.17

名称と別名

4-isocyanato-1,2-dimethoxybenzene37527-66-5DTXSID50393237RefChem:293601DTXCID00344097627-616-83,4-Dimethoxyphenyl isocyanateMFCD018636884-isocyanato-1,2-dimethoxy-benzene3,4-DimethoxyphenylisocyanateBenzene,4-isocyanato-1,2-dimethoxy-Benzene, 4-isocyanato-1,2-dimethoxy-

名称をさらに表示

4-イソシアナト-1,2-ジメトキシベンゼンイソシアン酸3,4-ジメトキシフェニル3 4-Dimethoxyphenyl isocyanate 984-isocyanato-1,2-dimethoxybenzene(SALTDATA: FREE)

SCHEMBL3076953,4 -dimethoxyphenylisocyanate3,4-dimethoxy-phenyl isocyanateSCHEMBL296007214-Isocyanato-12-diMethoxybenzeneNYTBFFZQIRSGLL-UHFFFAOYSA-NALBB-0075093,4-DiMethoxyphenyl isocyanate 98%

データベース識別子

CAS: 37527-66-5
PubChem CID: 3517810
DTXSID: DTXSID50393237
EC Number: 627-616-8

物性

構造計算による物性

XLogP: 2.9
極性表面積: 47.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 201

物理化学的性質

沸点: 261 °C · 261 °C(lit.)
比重(密度): 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.558(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
InChI: 1S/C9H9NO3/c1-12-8-4-3-7(10-6-11)5-9(8)13-2/h3-5H,1-2H3
InChIKey: NYTBFFZQIRSGLL-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)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 3 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: UN 2206 6.1/PG 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 23-26-36
hazard_class: IRRITANT
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: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects