5'-브로모-2'-하이드록시프로피오페논97

1-(5-Bromo-2-hydroxyphenyl)propan-1-one

HCID 736409CAS 17764-93-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCC(=O)c1cc(Br)ccc1O
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
분자식: C9H9BrO2
평균 분자량: 229.07 g/mol
단동위원소 질량: 227.97859163

이름 및 식별자

우선 이름: 1-(5-Bromo-2-hydroxyphenyl)propan-1-one
IUPAC: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
현지명: 5'-브로모-2'-하이드록시프로피오페논97
영어명: 5'-Bromo-2'-hydroxypropiophenone 97
분자식: C9H9BrO2
분자량: 229.07

이름 및 동의어

1-(5-bromo-2-hydroxyphenyl)propan-1-one1-(5-bromo-2-hydroxyphenyl)-1-propanoneDTXSID70938967RefChem:426245DTXCID50136748217764-93-15'-Bromo-2'-hydroxypropiophenoneMFCD002185771-Propanone, 1-(5-bromo-2-hydroxyphenyl)-4-Bromo-2-propanoylphenol5-bromo-2-hydroxypropiophenone5/'-BROMO-2/'-HYDROXYPROPIOPHENONE 97

이름 더 보기

5'-브로모-2'-하이드록시프로피오페논975‘-Bromo-2’-hydroxypropiophene5'-Bromo-2'-hydroxypropiophenone >5'-Bromo-2'-hydroxypropiophenone 975′-Bromo-2′-hydroxypropiophenone, CAS 17764-93-11-(5-Bromo-2-hydroxyphenyl)propan-1-one - [B93501]JRH-01104, 1-(5-Bromo-2-hydroxyphenyl)propan-1-one, 97%

5'-Bromo-2'-hydroxypropiophenone, 97%1-Propanone,1-(5-bromo-2-hydroxyphenyl)-1-(5-bromanyl-2-oxidanyl-phenyl)propan-1-oneSCHEMBL2375910SCHEMBL11468209NDXLYRKTHTZXRC-UHFFFAOYSA-N5''-Bromo-2''-hydroxypropiophenoneAKOS001044564

데이터베이스 식별자

CAS: 17764-93-1
PubChem CID: 736409
DTXSID: DTXSID70938967
EC Number: 626-337-9
Nikkaji: J2.228.292A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 78 · 78-79°C
끓는 점: 156 °C/21mmHg · 156°C/21mmHg(lit.)
밀도: 1.506 · 1.506±0.06 g/cm3(Predicted)
저장 조건: RT, stored under nitrogen
산도 계수 (pKa): 7.68 · 7.68±0.48(Predicted)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
InChI: 1S/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
SMILES: CCC(=O)c1cc(Br)ccc1O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2914500090
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

제조 방법 · 1건

Preparation by Fries rearrangement of 4-bromophenyl propionate with aluminium chloride at 165° for 1 h (97%), at 150–160° for 30 min or at 120° for 30–40 min (80%) Preparation by bromination of o-hydroxypropiophenone with bromine in 80% aqueous acetic acid at r.t. (66%) Also obtained by acylation of p-bromophenol with propionic acid in the presence of boron trifluoride in a sealed tube at 120° for 1 h (59%).