Methyl 3-isocyanatobenzoate

HCID 2733366CAS 41221-47-0

기본 정보

표준 SMILES: COC(=O)c1cccc(N=C=O)c1
InChIKey: WBGWGERFPSYHDT-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259309

이름 및 식별자

우선 이름: Methyl 3-isocyanatobenzoate
IUPAC: methyl 3-isocyanatobenzoate
영어명: Methyl 3-isocyanatobenzoate
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3
극성 표면적: 55.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 233

물리화학적 성질

녹는점: 35 · 35-38 °C(lit.)
끓는 점: 309.06 °C · 309.06°C (rough estimate)
밀도: 1.3312 · 1.3312 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 0 · 0-6°C

화학적 성질

OFF-WHITE TO LIGHT BROWN CRYSTALLINE SOLID

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)