Methyl 3-bromobenzoate
기본 정보
- CAS
618-89-3- 표준 SMILES
COC(=O)c1cccc(Br)c1- InChIKey
KMFJVYMFCAIRAN-UHFFFAOYSA-N- 분자식
- C8H7BrO2
- 평균 분자량
- 215.04 g/mol
- 단동위원소 질량
- 213.96294156
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 Ų
- 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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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.
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