3-브로모-4-(트리플루오로메틸)벤조산

3-Bromo-4-(trifluoromethyl)benzoic acid

HCID 22337570CAS 581813-17-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(C(F)(F)F)c(Br)c1
InChIKey: OWNPWXHFRGDHMC-UHFFFAOYSA-N
분자식: C8H4BrF3O2
평균 분자량: 269.01 g/mol
단동위원소 질량: 267.93468

이름 및 식별자

우선 이름: 3-Bromo-4-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-4-(trifluoromethyl)benzoic acid
현지명: 3-브로모-4-(트리플루오로메틸)벤조산
영어명: 3-Bromo-4-(trifluoromethyl)benzoic acid
분자식: C8H4BrF3O2
분자량: 269.02

이름 및 동의어

3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4DTXSID40624946RefChem:277417DTXCID70575699807-063-0MFCD13185386Benzoic acid, 3-bromo-4-(trifluoromethyl)-3-Bromo-4-(trifluoromethyl)benzoicacidSCHEMBL18117243-BROMO-4-TRIFLUOROMETHYLBENZOIC ACIDCL8072

이름 더 보기

3-브로모-4-(트리플루오로메틸)벤조산3-Bromo-4-(trifluoromethyl)benzoic acid 97%2-Bromo-4-carboxybenzotrifluoride, 3-Bromo-alpha,alpha,alpha-trifluoro-p-toluic acid

AKOS015919652BCP20942SCHEMBL296250813-bromo-4-trifluoromethyl-benzoic acidCS-W021859GS-3909AC-28584DA-24030

데이터베이스 식별자

CAS: 581813-17-4
PubChem CID: 22337570
DTXSID: DTXSID40624946
EC Number: 807-063-0

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

끓는 점: 292.8 · 292.8±40.0 °C(Predicted)
밀도: 1.773 · 1.773±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.3 · 3.30±0.10(Predicted)
물리적 상태: 미세 결정성 분말
색상: Off white to faint lemon

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)

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.