4-메틸-3-(트리플루오로메틸)벤조산

4-Methyl-3-(trifluoromethyl)benzoic acid

HCID 2775592

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 261952-01-6
표준 SMILES: Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N
분자식: C9H7F3O2
평균 분자량: 204.15 g/mol
단동위원소 질량: 204.03981412

이름 및 식별자

우선 이름: 4-Methyl-3-(trifluoromethyl)benzoic acid
IUPAC: 4-methyl-3-(trifluoromethyl)benzoic acid
현지명: 4-메틸-3-(트리플루오로메틸)벤조산
영어명: 4-Methyl-3-(trifluoromethyl)benzoic acid
분자식: C9H7F3O2
분자량: 204.15

이름 및 동의어

4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6DTXSID30379599RefChem:99768DTXCID30330625607-883-7Benzoic acid, 4-methyl-3-(trifluoromethyl)-MFCD016315924-methyl-3-trifluoromethylbenzoic acid4-Methyl-3-(trifluoromethyl)benzoicacid3-trifluoromethyl-4-methyl benzoic acid4-methyl-3-trifluoromethyl-benzoic acid

이름 더 보기

4-메틸-3-(트리플루오로메틸)벤조산MTF-BOA-4MERARECHEM AL BO 09603-TRIFLUOROMETHYL-P-TOLUIC ACID5-Carboxy-2-methylbenzotrifluoride4-Methyl-3-(trifluoromethyl)benzoicAcid>3-TRIFLUOROMETHYL-4-METHYL BENZOIC ACID,98%4-Methyl-3-(trifluoromethyl)benzoic acid, 95+%4-Methyl-3-(trifluoromethyl)benzoic acid, 97+%

3-(trifluoromethyl)-4-methylbenzoic acidSCHEMBL374174SCHEMBL6304560SCHEMBL295283803-(Trifluoromethyl)-p-toluic AcidSBB065756AKOS005063922AC-4001

데이터베이스 식별자

CAS: 261952-01-6
PubChem CID: 2775592
DTXSID: DTXSID30379599
EC Number: 607-883-7
Nikkaji: J2.885.565F

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: 182 · 182-186°C
끓는 점: 268.6 · 268.6±40.0 °C(Predicted)
밀도: 1.345 · 1.345±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.94 · 3.94±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1

화학적 성질

Light brown solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 82.6% (38 of 46) of all reports.

Warning

H315 (17.4%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (17.4%)

안전 데이터

HS 번호: 29163100
risk_code: 36/37/38-26/27/28-36-22
hazard_code: Xi,T+,Xn
safety_code: 26-37/39-24/25-37
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도4-Methyl-3-(trifluoromethyl)benzoic acid, can be used as an intermediate in the synthesis of Bafetinib (B109050), which is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate). It was identified as highly potent Bcr-Abl kinase inhibitor. It is a COVID19-related research product.