Methyl 3-chlorobenzoate

HCID 17946CAS 2905-65-9

기본 정보

표준 SMILES: COC(=O)c1cccc(Cl)c1
InChIKey: XRDRKVPNHIWTBX-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.0134572

이름 및 식별자

우선 이름: Methyl 3-chlorobenzoate
IUPAC: methyl 3-chlorobenzoate
영어명: Methyl 3-chlorobenzoate
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

METHYL 3-CHLOROBENZOATEMethyl m-chlorobenzoateBenzoic acid, 3-chloro-, methyl esterm-Chlorobenzoic acid methyl esterBenzoic acid, m-chloro-, methyl esterDTXSID6027507HSDB 54653-CHLOROBENZOIC ACID METHYL ESTEREINECS 220-814-1UNII-9M3K1L01499M3K1L01493-Cl-C6H4-COOCH3

이름 더 보기

Methyl-chlorophenylRARECHEM AL BF 00563-Chloromethylbenzoate3-chloro-2-methylbenzoate3-Chlorobenzoic acid methylMethyl 3-chlorobenzoate,98%Methyl 3-chlorobenzoate, 95%

DTXCID5075073-(METHOXYCARBONYL)PHENYL CHLORIDEMethyl mchlorobenzoateRefChem:157467mChlorobenzoic acid methyl esterBenzoic acid, mchloro, methyl esterBenzoic acid, 3chloro, methyl ester220-814-1

데이터베이스 식별자

CAS: 2905-65-9
PubChem CID: 17946
DTXSID: DTXSID6027507
ChEMBL: CHEMBL3183666
UNII: 9M3K1L0149
EC Number: 220-814-1
Nikkaji: J47.051A

물성

구조 계산 물성

XLogP: 2.9
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

SolubilitySOL IN ALCOHOL

Boiling Point231 °C

Melting Point21 °C

Vapor Pressure0.09 [mmHg]

Physical DescriptionMp = 21 deg C; [ChemIDplus] Colorless to brown liquid; mp = 20-22 deg C; [MSDSonline]

Kovats Retention Index · 3건

1231；1241；1245；1253；1262；1275

1282.4

1801；1816；1834；1854；1864；1886

물리화학적 성질

녹는점: 21 °C · 21 °C (lit.)
끓는 점: 99 · 99-101 °C/12 mmHg (lit.)
밀도: 1.227 g/mL · 1.227 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.531(lit.)
인화점: 220 °F · 220 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체 또는 저융점 고체
색상: 무색~황색으로 투명함
Merck: 14 · 14,2123
BRN: 2045126 · 2045126
InChI: 1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: XRDRKVPNHIWTBX-UHFFFAOYSA-N
SMILES: COC(=O)c1cccc(Cl)c1
NIST: 3 · 3-Cl-C6H4-COOCH3(2905-65-9)
EPA: Methyl m-chlorobenzoate (2905-65-9)

화학적 성질

CLEAR COLORLESS TO YELLOW LIQUID

안전 및 규제

유해성 정보

Hazards SummaryAn irritant; [MSDSonline]

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 2905-65-9(Hazardous Substances Data)

화학 및 산업

용도 및 제조

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

응용 분야 · 1건

일반 설명The (1+1) Resonance Enhanced Multiphoton Ionisation (REMPI) spectrum and the fluorescence excitation spectrum of methyl 3-chlorobenzoate has been measured in the supersonic free jet. Reaction of methyl 3-chlorobenzoate with lithium diisobutyl-t-butoxyaluminum hydride (LDBBA) has been investigated.