Methyl 4-(chloromethyl)benzoate

HCID 36664CAS 34040-64-7

기본 정보

표준 SMILES: COC(=O)c1ccc(CCl)cc1
InChIKey: SATDLKYRVXFXRE-UHFFFAOYSA-N
분자식: C9H9ClO2
평균 분자량: 184.62 g/mol
단동위원소 질량: 184.02910721

이름 및 식별자

우선 이름: Methyl 4-(chloromethyl)benzoate
IUPAC: methyl 4-(chloromethyl)benzoate
영어명: Methyl 4-(chloromethyl)benzoate
분자식: C9H9ClO2
분자량: 184.62

이름 및 동의어

METHYL 4-(CHLOROMETHYL)BENZOATE34040-64-74-(Chloromethyl)benzoic acid methyl esterBenzoic acid, 4-(chloromethyl)-, methyl esterMethyl alpha-chloro-p-toluateMethyl p-(chloromethyl)benzoatep-(Methoxycarbonyl)benzyl chlorideEINECS 251-806-6Methyl .alpha.-chloro-p-toluatep-Toluic acid, .alpha.-chloro-, methyl esterDTXSID30187651RefChem:157568

이름 더 보기

Dapoxetine Impurity 1044-(Methoxycarbonyl)benzyl chlorideMethyl 4-(chloromethyl)benzoate,97%Methyl 4-(Chloromethyl)benzoate >4-Chloromethylbenzoate methyl esterMethyl 4-(chloroMethyl)benzoate, 98%+ALPHA-CHLORO-P-TOLUIC ACID METHYL ESTER

DTXCID90110142p-Toluic acid, alpha-chloro-, methyl ester251-806-6SATDLKYRVXFXRE-UHFFFAOYSA-NMethyl 4-(chloromethyl);benzoateMFCD005112244SJE6GWW8F4-chloromethyl-benzoic acid methyl ester

데이터베이스 식별자

CAS: 34040-64-7
PubChem CID: 36664
DTXSID: DTXSID30187651
UNII: 4SJE6GWW8F
EC Number: 251-806-6
Nikkaji: J99.470G

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 151

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 39 °C · 39 °C
끓는 점: 160 °C · 160 °C
밀도: 1.19 · 1.190±0.06 g/cm3(Predicted)
굴절률: 1.52 · 1.52
인화점: 160 · 160-165°C/30mm
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 저융점 고체
색상: 하얀색
InChI: InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
InChIKey: SATDLKYRVXFXRE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(CCl)C=C1

화학적 성질

White low melting solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.