3-Amino-2-fluorobenzotrifluoride

HCID 145569CAS 123973-25-1

기본 정보

표준 SMILES: Nc1cccc(C(F)(F)F)c1F
InChIKey: YKPDYPPZLUZONK-UHFFFAOYSA-N
분자식: C7H5F4N
평균 분자량: 179.11 g/mol
단동위원소 질량: 179.03581204

이름 및 식별자

우선 이름: 3-Amino-2-fluorobenzotrifluoride
IUPAC: 2-fluoro-3-(trifluoromethyl)aniline
영어명: 2-Fluoro-3-(trifluoromethyl)aniline
분자식: C7H5F4N
분자량: 179.11

이름 및 동의어

123973-25-13-Amino-2-fluorobenzotrifluoride2-Fluoro-3-(trifluoromethyl)anilineDTXSID80154171RefChem:497031DTXCID1076662627-833-82-fluoro-3-trifluoromethylanilineBenzenamine, 2-fluoro-3-(trifluoromethyl)-MFCD00061241SCHEMBL1567302-Fluoro-3-(trifluromethyl)aniline

이름 더 보기

BUTTPARK 45\01-71α,α,α,2-Tetrafluoro-m-toluidine2-Fluoro-3-aMinobenzotrifluoride3-Amino-2-fluorobenzotrifluoride98%3-Amino-2-fluorobenzotrifluoride 98%2-fluoro-3-(trifluoromethyl)benzeamine2-FLUORO-3-(TRIFLUOROMETHYL)ANILINE 98%2-Fluoro-3-(trifluoromethyl)aniline,98%

2-fluoro-3-trifluoromethylphenylamine2-fluoro-3-trifluoromethyl-phenylamineSY002374EN300-1728982-fluoro-3-(trifluoromethyl)phenylamine2-Fluoro-3-(trifluoromethyl)-benzenamine; [2-Fluoro-3-(trifluoromethyl)phenyl]amine2-fluoro-3-trifluoromethyl anilineA2616

데이터베이스 식별자

CAS: 123973-25-1
PubChem CID: 145569
DTXSID: DTXSID80154171
EC Number: 627-833-8

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 156

물리화학적 성질

끓는 점: 189 °C · 189 °C (lit.)
밀도: 1.39 g/mL · 1.39 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.462(lit.)
인화점: 180 °F · 180 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 1.98 · 1.98±0.10(Predicted)
Specific Gravity: 1.39 · 1.390
색상: 무색
InChI: InChI=1S/C7H5F4N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
InChIKey: YKPDYPPZLUZONK-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(C(F)(F)F)=C1F

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: PG3
HS 번호: 29214300
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37/39
위험 등급: 6.1
위험 참고 사항: Harmful/Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도2-Fluoro-3-(trifluoromethyl)aniline is a buliding block for various inhibitors such as 5,6,7-Trimethoxy-N-phenyl(ethyl)-4-aminoquinazoline derivatives that have anticancer activities and N-[3-(Phenylcarbamoyl)aryl]pyrimidine-5-carboxamide that are lymphocyte-specific kinase inhibitors.