Phenethyl isocyanate (HCID 160602)

概要

2-phenylethyl isocyanate is an isocyanate having a 2-phenylethyl group attached to the nitrogen. It has a role as a hapten.

名称と識別子

優先名称: Phenethyl isocyanate
IUPAC: 2-isocyanatoethylbenzene
現地名: イソシアン酸フェネチル
英語名: Phenethyl isocyanate
分子式: C9H9NO
分子量: 147.17

名称と別名

Phenethyl isocyanate1943-82-4(2-Isocyanatoethyl)benzenePhenylethyl isocyanate2-PhenylethylisocyanateW78MJV7AIADTXSID10173052RefChem:478171DTXCID5095543413-080-0628-135-62-Phenylethyl Isocyanate

名称をさらに表示

イソシアン酸フェネチルフェネチルイソシアネ-ト(2-イソシアノエチル)ベンゼン２‐フェニルエチルイソシアナート(2-イソシアナトエチル)ベンゼンイソシアン酸フェニルエチルフェネチルイソシアナートPhenethyl isocyatePhenethylIsocyanate>Glimepiride Impurity 34Phenethyl isocyanate 98%2-Phenyltehyl isocyanatePhenethyl isocyanate,99%

2-isocyanatoethylbenzenePhenylethylisocyanateBenzene, (2-isocyanatoethyl)-MFCD00037044(2-Isocyanato-ethyl)-benzeneCHEBI:60067Phenethylisocyanate2-PHENETHYL ISOCYANATE

データベース識別子

CAS: 1943-82-4
PubChem CID: 160602
DTXSID: DTXSID10173052
ChEMBL: CHEMBL2074871
ChEBI: CHEBI:60067
UNII: W78MJV7AIA
EC Number: 413-080-0、628-135-6
Nikkaji: J683.455H

物性

構造計算による物性

XLogP: 2.9
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: 3
重原子数: 11
形式電荷: 0
複雑度: 144

物理化学的性質

沸点: 210 °C · 210 °C(lit.)
比重(密度): 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.522(lit.)
闪点: 212 °F · 212 °F
溶解性: Chloroform, Ethyl Acetate (Slightly)
外見: 液体
比重: 1.063 · 1.063
色: 無色～黄色
水溶解度: 分解する
安定性: Moisture Sensitive
InChI: InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey: HACRKYQRZABURO-UHFFFAOYSA-N
SMILES: C1(CCN=C=O)=CC=CC=C1
CAS データベース: 1943 · 1943-82-4(CAS DataBase Reference)

化学的性質

化学的特性colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Respiratory Toxicity

Status: Cease Manufacture Update: 19-02-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/13951

Hazard Classes and Categories · 4 件

Acute Tox. 4 (100%)

Acute Tox. 4 (97.5%)

Skin corrosion - category 1A

Acute Tox. 3 *

安全データ

wgk: 2
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 22-23-35-42/43-51/53-25
消防法: 危-4-3-III
hazard_code: T,C,N
hazard_note: Toxic/Corrosive
safety_code: 23-26-36/37/39-43-45-61-43A
hazard_class: IRRITANT
packing_group: III
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 OralAquatic Chronic 2Resp. Sens. 1Skin Corr. 1ASkin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects