3-Bromo-5-(trifluoromethyl)benzoic acid

HCID 11086788

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 328-67-6
표준 SMILES: O=C(O)c1cc(Br)cc(C(F)(F)F)c1
InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N
분자식: C8H4BrF3O2
평균 분자량: 269.01 g/mol
단동위원소 질량: 267.93468

이름 및 식별자

우선 이름: 3-Bromo-5-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-5-(trifluoromethyl)benzoic acid
영어명: 3-Bromo-5-(trifluoromethyl)benzoic acid
분자식: C8H4BrF3O2
분자량: 269.02

이름 및 동의어

3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6DTXSID20454763RefChem:277525DTXCID10405582630-026-3Benzoic acid, 3-bromo-5-(trifluoromethyl)-MFCD034121863-Bromo-5-(trifluoromethyl)benzoicacid3-trifluoromethyl-5-bromobenzoic acidAKOS005256161AB14379

이름 더 보기

Bromotrifluoromethylbenzoic acid3-Bromo-5-(trifluoromethyl)benzoic3-Bromo-5-(trifluoromethyl)benzoicaci3-Bromo-5-(trifluoromethyl)benzoic Acid >3-Bromo-5-(trifluoromethyl)benzoic acid ,98%3-Bromo-5-carboxybenzotrifluoride, 5-Bromo-alpha,alpha,alpha-trifluoro-m-toluic acid

AC-39233-bromo-5-trifluoromethylbenzoic acid5-bromo-3-(trifluoromethyl)benzoic acid3-Bromo-5-trifluoromethylbenzoicacid3-Bromo-5-trifluoromethyl-benzoic acidAM200601153-bromo-5-trifluoromethylSCHEMBL494019

데이터베이스 식별자

CAS: 328-67-6
PubChem CID: 11086788
DTXSID: DTXSID20454763
EC Number: 630-026-3

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 132.3 · 132.3-132.8
끓는 점: 284.3 · 284.3±40.0 °C(Predicted)
밀도: 1.773 · 1.773±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.38 · 3.38±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C8H4BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(Br)=C1

화학적 성질

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 (66.7%): 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 3 reports by companies from 3 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.