Methyl 3-bromobenzoate (HCID 12070)

이름 및 식별자

우선 이름: Methyl 3-bromobenzoate
IUPAC: methyl 3-bromobenzoate
영어명: Methyl 3-bromobenzoate
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

METHYL 3-BROMOBENZOATEBenzoic acid, 3-bromo-, methyl esterm-Bromobenzoic acid methyl esterMethyl m-bromo benzoateNSC 7319EINECS 210-569-9DTXSID6060688Methyl mbromobenzoateRefChem:157457DTXCID00431393Bromobenzoic acid, methyl esterBenzoic acid, mbromo, methyl ester

이름 더 보기

RARECHEM AL BF 00523-Bromobenzoate MethylMethyl-3-Bromobenzoate 98%Methyl 3-Bromobenzoate >Methyl 3-bromobenzoate, 95%Methyl 3-bromobenzoate, 98+%3-bromo-benzoicacimethylesterBenzoicacid, m-bromo-, methyl

Benzoic acid, 3bromo, methyl ester210-569-9InChI=1/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1HKMFJVYMFCAIRAN-UHFFFAOYSA-N618-89-33-Bromobenzoic Acid Methyl EsterMethyl m-bromobenzoate3-Bromobenzoic acid, methyl ester

데이터베이스 식별자

CAS: 618-89-3
PubChem CID: 12070
DTXSID: DTXSID6060688
EC Number: 210-569-9
Nikkaji: J96.121C

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

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.02 [mmHg]

Physical DescriptionCrystalline solid; mp = 29-30 deg C; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 31 · 31-33 °C(lit.)
끓는 점: 127 · 127-128 °C15 mm Hg(lit.)
밀도: 1.5313 · 1.5313 (rough estimate)
굴절률: 1.5575 · 1.5575
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정질 고체 또는 액체
색상: 흰색에서 밝은 노란색
수용성: 물에 약간 용해됩니다.
BRN: 1940810 · 1940810
InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: KMFJVYMFCAIRAN-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(Br)=C1
NIST: 3 · Benzoic acid, 3-bromo-, methyl ester(618-89-3)
EPA: 3 · Benzoic acid, 3-bromo-, methyl ester (618-89-3)

화학적 성질

Methyl 3-bromobenzoate is white to light yellow low melting crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3-bromo-, methyl ester: ACTIVE

응용 분야 · 2건

용도Methyl 3-bromobenzoate is an halogenated benzoate derivative used as a reagent in organic synthesis.Methyl 3-bromobenzoate is used in the synthesis of a novel series of tetrahydro dibenzazocine as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.

일반 설명Methyl 3-bromobenzoate is an aryl bromide. It undergoes stereoconvergent cross-coupling with potassium trifluoro(1-phenylethyl)borate to form 1,1-diarylethane derivative. The Negishi cross-coupling reaction between methyl 3-bromobenzoate and diarylzinc reagents in the presence of a palladium catalyst has been reported. Methyl-3-bromobenzoate can be converted into the corresponding benzonitrile using dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium as a C-C cross-coupling catalyst and K4[Fe(CN)6] as a cyanating agent.