2-Chloro-5-(trifluoromethyl)benzoic acid

HCID 688182

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 657-06-7
표준 SMILES: O=C(O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N
분자식: C8H4ClF3O2
평균 분자량: 224.56 g/mol
단동위원소 질량: 223.98519171

이름 및 식별자

우선 이름: 2-Chloro-5-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-5-(trifluoromethyl)benzoic acid
영어명: 2-Chloro-5-(trifluoromethyl)benzoic acid
분자식: C8H4ClF3O2
분자량: 224.56

이름 및 동의어

2-Chloro-5-(trifluoromethyl)benzoic acid657-06-7DTXSID20350817RefChem:86279DTXCID20301884629-974-02-Chloro-5-trifluoromethylbenzoic acidMFCD00061094benzoic acid, 2-chloro-5-(trifluoromethyl)-HMS551F032-Chloro-5-trifluoromethylbenzoicacidCCG-241313

이름 더 보기

TIMTEC-BB SBB003328RARECHEM AL BO 03562-chloro-5-(trifluoromethoxy)benzoic acid2-Chloro-5-(trifluoromethyl)benzoicacid98%2-Chloro-5-(trifluoromethyl)benzoic acid 98%3-Carboxy-4-chlorobenzotrifluoride, 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluic acid

AC-26030AS-13560BP-13136CS-00374682-Chloro-5-(trifluoromethyl)benzoic acid, 98%Z1209415587Maybridge1_003457AM61627

데이터베이스 식별자

CAS: 657-06-7
PubChem CID: 688182
DTXSID: DTXSID20350817
EC Number: 629-974-0
Nikkaji: J724.662E

물성

구조 계산 물성

XLogP: 3.7
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: 93 · 93-96 °C (lit.)
끓는 점: 270.4 · 270.4±40.0 °C(Predicted)
밀도: 1.523 · 1.523±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.45 · 2.45±0.25(Predicted)
InChI: InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl

화학적 성질

Off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Chloro-5-(trifluoromethyl)benzoic acid may be used as surrogate standard to investigate the pesticide exposure and home contamination in urine and hand wipe samples collected from farmers.

일반 설명2-Chloro-5-(trifluoromethyl)benzoic acid is a carboxylic acid building block.