Methyl 4-bromobenzoate (HCID 12081)

이름 및 식별자

우선 이름: Methyl 4-bromobenzoate
IUPAC: methyl 4-bromobenzoate
영어명: Methyl 4-bromobenzoate
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

Methyl 4-bromobenzoate619-42-1METHYL P-BROMOBENZOATEBenzoic acid, 4-bromo-, methyl ester4-Bromobenzoic Acid Methyl Esterp-Bromobenzoic acid, methyl esterBenzoic acid, p-bromo-, methyl esterp-Bromobenzoic acid methyl esterUB1YSJ5XARUNII-UB1YSJ5XAR4-Bromobenzoic acid, methyl esterMethyl p-bromo benzoate

이름 더 보기

BRBSMERARECHEM AL BF 0075Methyl 4-bromobenzoaMethyl-4-brombenzoatPramexol Impurity 71Methy14-bromobenzoate

NSC 9392NSC-9392EINECS 210-596-61-BROMO-4-(METHOXYCARBONYL)BENZENEDTXSID70607024-METHOXYCARBONYLPHENYL BROMIDE4-METHOXYCARBONYL-1-BROMOBENZENE4-BROMOBENZOIC ACID METHYL ESTER [MI]

데이터베이스 식별자

CAS: 619-42-1
PubChem CID: 12081
DTXSID: DTXSID7060702
UNII: UB1YSJ5XAR
EC Number: 210-596-6
Nikkaji: J96.122A

물성

구조 계산 물성

XLogP: 3
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: 139

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.95

Vapor Pressure0.02 [mmHg]

Physical DescriptionPowder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 77 · 77-81 °C (lit.)
끓는 점: 252.95 °C · 252.95°C (rough estimate)
밀도: 1 · 1,689 g/cm3
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정 또는 결정성 분말
색상: 하얀색
수용성: 물에 불용성.
Merck: 14 · 14,1408
BRN: 2045132 · 2045132
InChI: 1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey: HANNIMAAZKBBRE-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(Br)cc1
NIST: 4 · 4-Bromobenzoic acid methyl ester(619-42-1)
EPA: 4 · Benzoic acid, 4-bromo-, methyl ester (619-42-1)

화학적 성질

WHITE CRYSTALS OR CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoic acid, 4-bromo-, methyl ester

Status: Active Update: 30-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18507

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-bromo-, methyl ester: ACTIVE

응용 분야 · 2건

용도Methyl 4-bromobenzoate is a halogenated benzoate used as a reagent in organic synthesis. It can be used to stimulate microbial dechlorination of PCBs. By condensing methyl 4-bromobenzoate with 3-buten-1-ol, 4-(4-methylphenyl)butanal can be obtained.

일반 설명Methyl 4-bromobenzoate is a para-substituted aryl bromide. Mol-ecules of methyl 4-bromobenzoate are almost planar. The compound is isostructural with methyl 4-iodo-benzoate. The Zeeman effect on the N.Q.R. (nuclear quadrupole resonance) of methyl 4-bromobenzoate on single crystals, has been investigated by the ′geometric method′.