기본 정보
- CAS
62932-94-9- 표준 SMILES
O=C(CBr)c1ccc(O)c(CO)c1- InChIKey
XWRBIXFTHXFQKC-UHFFFAOYSA-N- 분자식
- C9H9BrO3
- 평균 분자량
- 245.07 g/mol
- 단동위원소 질량
- 243.97350625
개요
See other relationships...
이름 및 식별자
- 우선 이름
- 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one
- IUPAC
- 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
- 영어명
- 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one
- 분자식
- C9H9BrO3
- 분자량
- 245.07
이름 및 동의어
2-BROMO-1-[4-HYDROXY-3-(HYDROXYMETHYL)PHENYL]ETHAN-1-ONE2-bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-oneDTXSID60462701RefChem:1062425DTXCID5041352062932-94-92-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanoneMFCD189761572-Bromo-1-[4-hydroxy-3-(hydroxymethyl) phenyl]ethan-1-oneSCHEMBL4696492-bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethanoneAS-32303
이름 더 보기
BNKY006-SX032-broMo-1-[4-hydroxy-3-(hydroxy2-Bromo-4′-Hydroxy-3′- (hydroxymethyl)2-Bromo-4-hydroxy-3-(hydroxymethyl)acetophenone2-Bromo-4'-hydroxy-3'-(hydroxymethyl)acetophenone2-Bromo-1- [4-hydroxy-3- (hydroxymethyl) phenyl] ethyl-1-oneCAS62932-94-9 2-BROMO-1-[4-HYDROXY-3-(HYDROXYMETHYL)PHENYL]ETHAN-1-ONE
Ethanone, 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-AMY7265BCP32818Ethanone, 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-; 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone; 2-Bromo-4'-hydroxy-3'-(hydroxymethyl)acetophenone; GR 46449X; Salmeterol dihydroxybromoketone;2-Bromo-4-hydroxy-3-(hydroxymethyl)FT-0709541SCHEMBL30017193CS-M2583
데이터베이스 식별자
- CAS
62932-94-9- PubChem CID
- 11334055
- DTXSID
DTXSID60462701- Nikkaji
- J1.664.829I
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 184
물리화학적 성질
- 녹는점
- 128 · 128-131°C
- 끓는 점
- 349.4 · 349.4±11.0 °C(Predicted)
- 밀도
- 1.674 · 1.674±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 7.69 · 7.69±0.20(Predicted)
- 물리적 상태
- 고체
- 색상
- 창백한 오렌지
- 안정성
- 용액이 불안정하다
- InChI
- InChI=1S/C9H9BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,11-12H,4-5H2
- InChIKey
- XWRBIXFTHXFQKC-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(O)C(CO)=C1)CBr
안전 및 규제
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H314
화학 및 산업
제조 방법
Obtained by treatment of its diacetate with 1 N hydrogen bromide in tetrahydrofuran at 75°.
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