메틸3-시아노벤조에이트

Benzoic acid, 3-cyano-, methyl ester

HCID 83554CAS 13531-48-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc(C#N)c1
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767846

개요

Methyl 3-cyanobenzoate is a benzoate ester.

이름 및 식별자

우선 이름: Benzoic acid, 3-cyano-, methyl ester
IUPAC: methyl 3-cyanobenzoate
현지명: 메틸3-시아노벤조에이트
영어명: Methyl 3-cyanobenzoate
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

methyl 3-cyanobenzoateBenzoic acid, 3-cyano-, methyl esterMethyl m-cyanobenzoateDTXSID4065521RefChem:118401DTXCID5034307620-003-6InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H13531-48-13-Cyanobenzoic acid methyl esterMFCD00220156methyl-3-cyanobenzoate

이름 더 보기

메틸3-시아노벤조에이트RARECHEM AL BF 0051Mehyl3-Cyanobenzaldehyde2,7-Naphthyridin-1(6H)-oneMethyl 3-cyanobenzoate, 95+%3-cyano-benzoicacimethylester3-Cyanobenzok Acid Methyl Ester

3-cyano-benzoic acid methyl esterMETHYL3-CYANOBENZOATEMethyl 3-Cyanobenzoate; Methyl m-Cyanobenzoate; m-Cyanobenzoic Acid Methyl Ester; 3-(Methoxycarbonyl)benzonitrile;SCHEMBL600403-CN-C6H4-COOCH3orb3030454SCHEMBL4286586SCHEMBL4292695

데이터베이스 식별자

CAS: 13531-48-1
PubChem CID: 83554
DTXSID: DTXSID4065521
ChEBI: CHEBI:194897
UNII: T4FQ47T45F
EC Number: 620-003-6
Nikkaji: J378.587D

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 216

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 58 °C · 58 °C
끓는 점: 267.2 · 267.2±23.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C#N)=C1
LogP: 1.82 · 1.82
NIST: 3 · 3-CN-C6H4-COOCH3(13531-48-1)
EPA: 3 · Benzoic acid, 3-cyano-, methyl ester (13531-48-1)

화학적 성질

White crystal

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 14-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27433

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

tsca: TSCA listed
ridadr: UN3439
HS 번호: 2916399090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-26-36/37/39
위험 등급: 6.1

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3-cyano-, methyl ester: INACTIVE

응용 분야 · 1건

용도3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).