2-클로로-3-(트리플루오로메틸)벤조산

2-Chloro-3-(trifluoromethyl)benzoic acid

HCID 2736677CAS 39226-97-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc(C(F)(F)F)c1Cl
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
분자식: C8H4ClF3O2
평균 분자량: 224.56 g/mol
단동위원소 질량: 223.9851915

이름 및 식별자

우선 이름: 2-Chloro-3-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-3-(trifluoromethyl)benzoic acid
현지명: 2-클로로-3-(트리플루오로메틸)벤조산
영어명: 2-Chloro-3-(trifluoromethyl)benzoic acid
분자식: C8H4ClF3O2
분자량: 224.56

이름 및 동의어

2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6DTXSID80371523RefChem:258513DTXCID00322557630-049-92-chloro-3-trifluoromethylbenzoic acidMFCD007924152-CHLORO-3-(TRIFLUOROMETHYL)BENZOICACID2-Chloro-3-trifluoromethyl benzoic acid2-Chloro-3-trifluoromethyl-benzoic acidBenzoic acid, 2-chloro-3-(trifluoromethyl)-

이름 더 보기

2-클로로-3-(트리플루오로메틸)벤조산RARECHEM AL BE 04753-Carboxy-2-chlorobenzotrifluoride2-Chloro-3-(trifluoromethyl)benzoicacid98%2-Chloro-3-(trifluoromethyl)benzoic acid 98%2-Chloro-3-(trifluoromethyl)benzoic acid, 97+%

SCHEMBL422330Benzoic acid, 2-chloro-3-(triflSBB0526372-Chloro-3-trifluromethylbenzoic acidAKOS005258234AC-3938PS-77892-chloro-3-(triflouromethyl)benzoic acid

데이터베이스 식별자

CAS: 39226-97-6
PubChem CID: 2736677
DTXSID: DTXSID80371523
EC Number: 630-049-9
Nikkaji: J724.660I

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 · 132-136°C
끓는 점: 280 ℃ · 280℃
밀도: 1.523 · 1.523
인화점: 123 ℃ · 123℃
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 2.45 · 2.45±0.25(Predicted)
색상: 하얀색
InChI: InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1Cl

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 6 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.

유해성 정보

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

안전 데이터

HS 번호: 2916399090
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도2-Chloro-3-(trifluoromethyl)benzoic Acid is a reactant in the preparation of trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.