Benzeneacetic acid, alpha-bromo-, methyl ester

HCID 137806

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3042-81-7
표준 SMILES: COC(=O)C(Br)c1ccccc1
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
분자식: C9H9BrO2
평균 분자량: 229.07 g/mol
단동위원소 질량: 227.97859

이름 및 식별자

우선 이름: Benzeneacetic acid, alpha-bromo-, methyl ester
IUPAC: methyl 2-bromo-2-phenylacetate
영어명: Methyl alpha-bromophenylacetate
분자식: C9H9BrO2
분자량: 229.07

이름 및 동의어

3042-81-7methyl 2-bromo-2-phenylacetateBenzeneacetic acid, alpha-bromo-, methyl esterDTXSID501268424NSC 243708RefChem:562915DTXCID801699056608-480-9Methyl alpha-bromophenylacetateMethyl Bromo(phenyl)acetateMethyl bromophenylacetate37167-62-7

이름 더 보기

Methyl α-BromophenylacetateMethyl α-altropyranoside(2RS,3RS)-α-L-LyxopyranosideMethyl α-broMo acid-Bromophenylacetate-Cyclopentylmandelate4-(Methoxy-d3)-αMethylbromophenylacetate

Methylalpha-bromophenylacetateMFCD00013535methyl a-bromophenylacetatealpha-Bromophenylacetic Acid Methyl EsterMethyl .alpha.-bromophenylacetateMethyl .alpha.-bromo-.alpha.-phenylacetatemethyl 2-phenyl-2-bromoacetatePhenyl-bromessigsaure-methylester

데이터베이스 식별자

CAS: 3042-81-7
PubChem CID: 137806
DTXSID: DTXSID501268424
EC Number: 608-480-9
Nikkaji: J104.744B

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 153

물리화학적 성질

끓는 점: 113 °C3 · 113 °C3 mm Hg(lit.)
밀도: 1.46 g/mL · 1.46 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.554
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: Colorless to Light orange to Yellow
BRN: 1102743 · 1102743
InChI: 1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
SMILES: COC(=O)C(Br)c1ccccc1

화학적 성질

Light yellow to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 29163990
risk_code: 36/37/38-34
hazard_code: C
safety_code: 26-36/39-45-36/37/39
포장분류: II
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도Methyl α-bromophenylacetate may be used as initiator during ESR study of atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA) and ethylene glycol dimethacrylate (EGDMA). It may be used as reagent in the homopolymerization of MMA in supercritical carbon dioxide.

일반 설명Methyl α-bromophenylacetate is an ester. Palladium catalyzed homocoupling reaction of methyl α-bromophenylacetate with 3,5-dimethyl phenyl boronic acid is reported.