イソシアン酸3-カルボメトキシフェニル

Methyl 3-isocyanatobenzoate

HCID 2733366CAS 41221-47-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc(N=C=O)c1
InChIKey: WBGWGERFPSYHDT-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259309

名称と識別子

優先名称: Methyl 3-isocyanatobenzoate
IUPAC: methyl 3-isocyanatobenzoate
現地名: イソシアン酸3-カルボメトキシフェニル
英語名: Methyl 3-isocyanatobenzoate
分子式: C9H7NO3
分子量: 177.16

名称と別名

Methyl 3-isocyanatobenzoate41221-47-0DTXSID80369864RefChem:355068DTXCID30320900626-770-33-Carbomethoxyphenyl isocyanateMETHYL3-ISOCYANATOBENZOATE3-(METHOXYCARBONYL)PHENYL ISOCYANATE3-isocyanatobenzoic acid methyl esterMFCD00037077Benzoic acid, 3-isocyanato-, methyl ester

名称をさらに表示

イソシアン酸3-カルボメトキシフェニル3-イソシアナト安息香酸メチルイソシアン酸M-メトキシカルボニルフェニルm-Methoxycarbonylphenyl Isocyanate3-CARBOMETHOXYPHENYL ISOCYANATE 99%3-Carbomethoxyphenyl isocyanate, GC 97%

methyl-3-isocyanatobenzoateA825471SCHEMBL40349WBGWGERFPSYHDT-UHFFFAOYSA-NMethyl 3-isocyanatobenzoate, 97%ALBB-0030243-Carbomethoxyphenyl isocyanate,99%BBL037650

データベース識別子

CAS: 41221-47-0
PubChem CID: 2733366
DTXSID: DTXSID80369864
EC Number: 626-770-3

物性

構造計算による物性

XLogP: 3
極性表面積: 55.7 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: 233

物理化学的性質

融点: 35 · 35-38 °C(lit.)
沸点: 309.06 °C · 309.06°C (rough estimate)
比重(密度): 1.3312 · 1.3312 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 0 · 0-6°C
CAS データベース: 41221 · 41221-47-0(CAS DataBase Reference)

化学的性質

化学的特性OFF-WHITE TO LIGHT BROWN CRYSTALLINE SOLID

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (11.4%)；Acute Tox. 4 (11.4%)；Resp. Sens. 1 (100%)；STOT SE 3 (11.4%)