Trifluoromethyl toluidine

HCID 2735932CAS 54396-44-0

기본 정보

표준 SMILES: Cc1c(N)cccc1C(F)(F)F
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
분자식: C8H8F3N
평균 분자량: 175.15 g/mol
단동위원소 질량: 175.06088392

이름 및 식별자

우선 이름: Trifluoromethyl toluidine
IUPAC: 2-methyl-3-(trifluoromethyl)aniline
영어명: 2-Methyl-3-trifluoromethylaniline
분자식: C8H8F3N
분자량: 175.15

이름 및 동의어

2-Methyl-3-(trifluoromethyl)aniline54396-44-0Benzenamine, 2-methyl-3-(trifluoromethyl)-3-(Trifluoromethyl)-o-toluidine2-methyl-3-(trifluoromethyl)benzenamineDTXSID9057769EINECS 259-145-52-methyl-3-(trifluoromethyl)phenylamine569607266BTRIFLUOROMETHYL TOLUIDINEDTXCID0031558TWLDBACVSHADLI-UHFFFAOYSA-

이름 더 보기

3-AMINO-2-METHYLBENZOTRIFLUORIDE2-METHYL-3-TRIFLUOROMETHYL-PHENYLAMINEMABTFLexinad2-Methyl-3-trifluoroFlunixin EP Impurity BFlunixin impurity B CRSFlunixin Related CoMpound B

FLUNIXIN MEGLUMINE IMPURITY B [EP IMPURITY]2-METHYL-3-AMINOBENZOTRIFLUORIDE3-(trifluoromethyl)-2-methylbenzenamine2-AMINO-6-(TRIFLUOROMETHYL)TOLUENEFLUNIXIN MEGLUMINE IMPURITY B (EP IMPURITY)RefChem:899599InChI=1/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H32-Methyl-3-trifluoromethylaniline

데이터베이스 식별자

CAS: 54396-44-0
PubChem CID: 2735932
DTXSID: DTXSID9057769
ChEMBL: CHEMBL3186056
UNII: 569607266B
EC Number: 259-145-5
Nikkaji: J154.031I

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 155

물리화학적 성질

녹는점: 38 · 38-42 °C(lit.)
끓는 점: 62 · 62-64°C 4mm
밀도: 1.237 · 1.237±0.06 g/cm3(Predicted)
인화점: 210 °F · >210 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.23 · 3.23±0.10(Predicted)
색상: 하얀색
BRN: 2832865 · 2832865
InChI: InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(C(F)(F)F)=C1C

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (31.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (31.7%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29214990
risk_code: 36/37/38-26/27/28
hazard_code: Xi,T,T+
safety_code: 26-36-24/25
위험 등급: 6.1
위험 참고 사항: Toxic
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Methyl-3-trifluoromethylaniline is a reactant in the synthesis of methylguanidine derivatives as prospective PET radioligands for the open channel of the NMDA receptor, linked to Alzheimer’s, epilepsy and other neurodegenerative disorders.

일반 설명2-Methyl-3-(trifluoromethyl)aniline belongs to the trifluoromethylbenzene series.