3-(3-브로모-페닐)-3-옥소-프로피온산에틸에스테르

Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester

HCID 179368

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21575-91-7
표준 SMILES: CCOC(=O)CC(=O)c1cccc(Br)c1
InChIKey: JSVMCOQPWKQNGU-UHFFFAOYSA-N
분자식: C11H11BrO3
평균 분자량: 271.11 g/mol
단동위원소 질량: 269.98916

이름 및 식별자

우선 이름: Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester
IUPAC: ethyl 3-(3-bromophenyl)-3-oxopropanoate
현지명: 3-(3-브로모-페닐)-3-옥소-프로피온산에틸에스테르
영어명: 3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester
분자식: C11H11BrO3
분자량: 271.11

이름 및 동의어

21575-91-7Ethyl (3-bromobenzoyl)acetateDTXSID00175924Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl esterEthyl 3-bromo-3-oxobenzenepropionateRefChem:325134DTXCID6098415ethyl 3-(3-bromophenyl)-3-oxopropanoateBenzenepropanoic acid,3-bromo-b-oxo-, ethyl esterMFCD03424812SCHEMBL2907603-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

이름 더 보기

3-(3-브로모-페닐)-3-옥소-프로피온산에틸에스테르Ethyl (3-bromobenzoyl)acetate 95%Ethyl 3-bromo-β-oxobenzenepropanoate2-[(3-bromophenyl)-oxomethyl]butanoate3-Bromo--oxo-benzenepropanoic acid ethyl esterBenzenepropanoic acid, 3-bromo-β-oxo-, ethyl ester3-(3-bromophenyl)-3-keto-propionic acid ethyl ester

AB2832AKOS009260133Ethyl-3-(3-bromophenyl)3-oxopropanoate2-(3-bromobenzoyl)butanoate3-(3-Bromophenyl)-3-oxo-propionic acid ethylester3-(3-Bromo-phenyl)-3-oxo-propionic acid ethylesterJSVMCOQPWKQNGU-UHFFFAOYSA-NEthyl (3-bromobenzoyl)acetate, 95%

데이터베이스 식별자

CAS: 21575-91-7
PubChem CID: 179368
DTXSID: DTXSID00175924
EC Number: 673-423-7
Nikkaji: J2.139.782B

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 240

물리화학적 성질

끓는 점: 255 · 255-256 °C(lit.)
밀도: 1.416 g/mL · 1.416 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.565(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 9.91 · 9.91±0.46(Predicted)
InChI: 1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKey: JSVMCOQPWKQNGU-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1cccc(Br)c1

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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in synthesis of: Aroylbenzoxepinones for analgesic activity(Heteroaryl)(carboxamido)arylpyrrole derivatives with Cdc7 kinase inhibitory activityCambinol analogs for sirtuin inhibition and antitumor activityTunePhos-type diphosphine ligands via asymmetric hydrogenation

상·하류 제품 정보

상류 원료

공급사58 곳

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

화합물 노트

불러오는 중…