Methyl 2-chlorobenzoate

HCID 11895CAS 610-96-8

기본 정보

표준 SMILES: COC(=O)c1ccccc1Cl
InChIKey: JAVRNIFMYIJXIE-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.01345714

이름 및 식별자

우선 이름: Methyl 2-chlorobenzoate
IUPAC: methyl 2-chlorobenzoate
영어명: Methyl 2-chlorobenzoate
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

METHYL 2-CHLOROBENZOATE610-96-8Methyl o-chlorobenzoate2-Chlorobenzoic Acid Methyl EsterBenzoic acid, 2-chloro-, methyl esterMethyl-2-chlorobenzoateBenzoic acid, o-chloro-, methyl esterDTXSID8044701UNII-G344NES07RG344NES07RNSC 7320NSC-7320

이름 더 보기

RARECHEM AL BF 0018Methyl 2-chlorobenzo2-methylchlorobenzoateDecitabine Impurity 702-Chlorobenzoic acid methylMethyl 2-Chlorobenzoate >Methyl 2-chlorobenzoate 99+%Methyl 2-chlorobenzoate, 95%

EINECS 210-242-0AI3-23031DTXCID60247012-Chlorobenzoic acid, methyl ester6-Chlorobenzoic acid, methyl esterRefChem:157316Benzoic acid, o-chloro-, methyl ester (8CI)210-242-0

데이터베이스 식별자

CAS: 610-96-8
PubChem CID: 11895
DTXSID: DTXSID8044701
ChEMBL: CHEMBL3188361
UNII: G344NES07R
EC Number: 210-242-0
Nikkaji: J33.618A

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.38

물리화학적 성질

녹는점: 233 · 233-235 °C
끓는 점: 233 · 233-235 °C
밀도: 1.191 g/mL · 1.191 g/mL at 25 °C(lit.)
굴절률: 1.5351 · 1.5351-1.537
인화점: 108 °C · 108 °C
저장 조건: 30 °C · Store below +30°C.
물리적 상태: 액체
Specific Gravity: 1.191 · 1.191
색상: 무색의
BRN: 1364684 · 1364684
InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey: JAVRNIFMYIJXIE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1Cl
NIST: 6 · 6-Chlorobenzoic acid, methyl ester(610-96-8)
EPA: -2 · Methyl-2-chlorobenzoate (610-96-8)

화학적 성질

White to light yellow crystal powder

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-chloro-, methyl ester: ACTIVE

응용 분야

용도Methyl 2-chlorobenzoate may be used in the synthesis of various quinazolinone derivatives. It was used as starting reagent in the synthesis of 2-chlorobenzohydrazide.

일반 설명Methyl 2-chlorobenzoate, a methyl 2-halobenzoate, is an ester. It can be synthesized from 2-chlorobenzoyl chloride. Its reduction with NaBH4 in diglyme at 162°C affords 2-chlorobenzyl alcohol.