Methyl 4-bromo-3-methylbenzoate
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기본 정보
- CAS
148547-19-7- 표준 SMILES
COC(=O)c1ccc(Br)c(C)c1- InChIKey
GTZTYNPAPQKIIR-UHFFFAOYSA-N- 분자식
- C9H9BrO2
- 평균 분자량
- 229.07 g/mol
- 단동위원소 질량
- 227.97859
이름 및 식별자
- 우선 이름
- Methyl 4-bromo-3-methylbenzoate
- IUPAC
- methyl 4-bromo-3-methylbenzoate
- 영어명
- Methyl 4-bromo-3-methylbenzoate
- 분자식
- C9H9BrO2
- 분자량
- 229.07
이름 및 동의어
Methyl 4-bromo-3-methylbenzoate148547-19-7DTXSID30391150RefChem:355624DTXCID80342011629-103-4BENZOIC ACID, 4-BROMO-3-METHYL-, METHYL ESTER4-Bromo-3-methylbenzoic Acid Methyl EsterMethyl 4-Bromo-m-toluateMFCD006730144-Bromo-3-methyl-benzoic acid methyl estermethyl 3-methyl-4-bromobenzoate
이름 더 보기
Methyl 4-bromo-3-metMethyl 4-bromo-3-methylbemethyl 4-bromo-3-methylbenzoatMethyle4-bromo-3-methylbenzoateMethyl4-Bromo-3-methylbenzoate>Methyl 4-Bromo-3-Methoxynicotinate2-Bromo-5-(methoxycarbonyl)toluene
BCP245644-bromo-3-methyl benzoic acid methyl esterMETHYL4-BROMO-3-METHYLBENZOATEMethyl 4-Bromo-3-Methyl-Benzoate4-Bromo-m-toluic Acid Methyl Ester3-methyl-4-bromobenzoic acid methyl esterSCHEMBL205089methyl-4-bromo-3-methylbenzoate
데이터베이스 식별자
- CAS
148547-19-7- PubChem CID
- 3294148
- DTXSID
DTXSID30391150- EC Number
- 629-103-4
- Nikkaji
- J1.109.143A
물성
구조 계산 물성보충 중
- XLogP
- 2.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 170
물리화학적 성질
- 녹는점
- 38 · 38-44 °C (lit.)
- 끓는 점
- 287.4 · 287.4±20.0 °C(Predicted)
- 밀도
- 1.433 · 1.433±0.06 g/cm3(Predicted)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 저융점 고체 또는 액체
- 색상
- 흰색에서 노란색으로
- BRN
- 6593534 · 6593534
- InChI
- InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
- InChIKey
- GTZTYNPAPQKIIR-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(Br)C(C)=C1
화학적 성질
Colorless low melting solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
안전 데이터
- wgk
- 3
- HS 번호
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Methyl 4-bromo-3-methylbenzoate may be used in the preparation of:4-bromo-3-vinylbenzoic acid4-bromo-3-(methylphenyl)methanolmethyl (E)-4-bromo-3-[(phenylmethoxyimino)methyl]benzoateIt may be used as a starting material in the total synthesis of (-)-martinellic acid.
일반 설명Methyl 4-bromo-3-methylbenzoate, an aromatic ester, undergoes Suzuki coupling with 2-chloroboronic acid to afford the corresponding biaryl.
상·하류 제품 정보
상류 원료
관련 반응
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