2-METHYL-3-(TRIFLUOROMETHYL)벤조산

2-Methyl-3-(trifluoromethyl)benzoic acid

HCID 2775584

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 62089-35-4
표준 SMILES: Cc1c(C(=O)O)cccc1C(F)(F)F
InChIKey: SSCFPSMXIDAJDT-UHFFFAOYSA-N
분자식: C9H7F3O2
평균 분자량: 204.15 g/mol
단동위원소 질량: 204.03981412

이름 및 식별자

우선 이름: 2-Methyl-3-(trifluoromethyl)benzoic acid
IUPAC: 2-methyl-3-(trifluoromethyl)benzoic acid
현지명: 2-METHYL-3-(TRIFLUOROMETHYL)벤조산
영어명: 2-METHYL-3-(TRIFLUOROMETHYL)BENZOIC ACID
분자식: C9H7F3O2
분자량: 204.15

이름 및 동의어

2-methyl-3-(trifluoromethyl)benzoic Acid62089-35-4DTXSID90379595RefChem:88072DTXCID90330621629-987-12-Methyl-3-trifluoromethylbenzoic acidMFCD01631588Benzoic acid, 2-methyl-3-(trifluoromethyl)-SCHEMBL6979513-trifluoromethyl-2-methybenzoic acid3-Carboxy-2-methylbenzotrifluoride

이름 더 보기

2-METHYL-3-(TRIFLUOROMETHYL)벤조산RARECHEM AL BO 2138Benzoic acid,2-Methyl-3-(trifluoroMethyl)-3-Carboxy-2-methylbenzotrifluoride, 2-Carboxy-6-(trifluoromethyl)toluene

3-tri2-METHYL-3-(TRIFLUOROMETHYL)BENZOICACIDSCHEMBL8482615SBB0932553-trifluoromethyl-2-methylbenzoic acidAKOS015956002AC-9039CS-W015434

데이터베이스 식별자

CAS: 62089-35-4
PubChem CID: 2775584
DTXSID: DTXSID90379595
EC Number: 629-987-1

물성

구조 계산 물성

XLogP: 2.7
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: 225

물리화학적 성질

녹는점: 106 · 106-109℃
끓는 점: 256.8 · 256.8±40.0 °C(Predicted)
밀도: 1.345 · 1.345±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.52 · 3.52±0.10(Predicted)
색상: 하얀색
InChI: InChI=1S/C9H7F3O2/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey: SSCFPSMXIDAJDT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1C

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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.