Methyl 4-bromo-3-methylbenzoate (HCID 3294148)

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 물성

XLogP: 2.8
극성 표면적: 26.3 Å²
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

GHS 분류

GHS Classification · 5건

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 · 2건

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.