Methyl 2-isocyanatobenzoate

HCID 519494CAS 1793-07-3

기본 정보

표준 SMILES: COC(=O)c1ccccc1N=C=O
InChIKey: ATFKBWNEVZUSKC-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259308

이름 및 식별자

우선 이름: Methyl 2-isocyanatobenzoate
IUPAC: methyl 2-isocyanatobenzoate
영어명: 2-(METHOXYCARBONYL)PHENYL ISOCYANATE
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

Methyl 2-isocyanatobenzoate1793-07-3DTXSID50334044RefChem:814485DTXCID60285134627-856-32-(Methoxycarbonyl)phenylisocyanate2-(Methoxycarbonyl)Phenyl IsocyanateBenzoic acid, 2-isocyanato-, methyl ester2-Carbomethoxyphenyl isocyanateMFCD000138482-Methoxycarbonylphenyl isocyanate

이름 더 보기

Methyl 2-isocyanatobenzoate 97%2-Isocyanatobenzoic acid methyl esterMethyl 2-isocyanatobenzoateMethyl 2-isocyanatobenzoate2-(Carbomethoxy)phenyl isocyanate~Methyl 2-isocyanatobenzoate

methyl 2 isocyanatobenzoate2-carbomethoxyphenylisocyanateSCHEMBL9221652-methoxycarbonyl phenylisocyanateBBL037659GEO-01860AKOS005171094EN300-145927

데이터베이스 식별자

CAS: 1793-07-3
PubChem CID: 519494
DTXSID: DTXSID50334044
EC Number: 627-856-3
Nikkaji: J410.605I

물성

구조 계산 물성

XLogP: 2.6
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: 45 · 45-49 °C (lit.)
끓는 점: 101 °C/2 · 101 °C/2 mmHg (lit.)
밀도: 1.15 · 1.15±0.1 g/cm3 (20 ºC 760 Torr)
굴절률: 1.52 · 1.5200 (estimate)
인화점: 145 · 145-146°C/16mm
물리적 상태: 고체 또는 결정질 고체
색상: 흰색에서 황백색까지
수용성: 물에서 가수분해됩니다.
BRN: 1241370 · 1241370
InChI: 1S/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3
InChIKey: ATFKBWNEVZUSKC-UHFFFAOYSA-N
SMILES: COC(=O)c1ccccc1N=C=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk: 3
ridadr: 2811
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-27-37/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl 2-isocyanatobenzoate may be used for the following syntheses:3H-quinazolin-4-onesA1120, a high affinity (Ki = 8.3nM) non-retinoid ligand for the Retinol-binding proteintrans- and cis-N-phenyl-N′-(4-phenoxy)cyclohexylureas