Ethyl 4-isocyanatobenzoate

HCID 589805

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 30806-83-8
표준 SMILES: CCOC(=O)c1ccc(N=C=O)cc1
InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N
분자식: C10H9NO3
평균 분자량: 191.18 g/mol
단동위원소 질량: 191.05824315

이름 및 식별자

우선 이름: Ethyl 4-isocyanatobenzoate
IUPAC: ethyl 4-isocyanatobenzoate
영어명: ETHYL 4-ISOCYANATOBENZOATE
분자식: C10H9NO3
분자량: 191.18

이름 및 동의어

Ethyl 4-isocyanatobenzoate30806-83-8EINECS 250-344-2DTXSID60184815RefChem:595455DTXCID00107306250-344-24-(Ethoxycarbonyl)Phenyl IsocyanateBenzoic acid, 4-isocyanato-, ethyl esterMFCD000020274-Ethoxycarbonyphenyl isocyanate4-isocyanato-benzoic acid ethyl ester

이름 더 보기

THYL 4-ISOCYANATOBENZOATE2-ethyl-4-isocyanatobenzoate4-CARBETHOXY-PHENYLISOCYANATEEthyl 4-isocyanatobenzoate 97%Ethyl 4-isocyanatobenzoate, 99+%

4-Ethoxycarbonylphenyl isocyanateETHYL4-ISOCYANATOBENZOATEethyl p-isocyanatobenzoatep-carbethoxyphenylisocyanateEthyl para-isocyanatobenzoateSCHEMBL763374-Carboethoxyphenyl isocyanate4-Carbethoxy phenyl isocyanate

데이터베이스 식별자

CAS: 30806-83-8
PubChem CID: 589805
DTXSID: DTXSID60184815
EC Number: 250-344-2
Nikkaji: J287.395H

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 55.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 238

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 27 · 27-29 °C(lit.)
끓는 점: 118 · 118-119 °C0.8 mm Hg(lit.)
밀도: 1.2722 · 1.2722 (rough estimate)
굴절률: 1.531 · 1.5310 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: solid
수용성: 물에서 가수분해됩니다.
BRN: 882021 · 882021
InChI: 1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(cc1)N=C=O

화학적 성질

clear colorless to yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 2206
HS 번호: 29291000
risk_code: 20/21/22-36/37/38-42
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 · 1건

용도Ethyl 4-isocyanatobenzoate was used in the preparation of cellulose carbamate and ester derivatives. It was also used in the preparation of ethyl 4-(3-(4-oxo-6-tridecyl-1,4-dihydropyrimidin-2-yl)ureido)benzoate and ethyl 4-(2-oxocyclohexanecarboxamido)benzoate.