CAS 401-94-5 3-Nitro-5-(trifluoromethyl)aniline (HCID 2775709)

기본 정보

CAS: 401-94-5
표준 SMILES: Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: LTVWXWWSCLXXAT-UHFFFAOYSA-N
분자식: C7H5F3N2O2
평균 분자량: 206.12 g/mol
단동위원소 질량: 206.03031206

이름 및 식별자

우선 이름: 3-Nitro-5-(trifluoromethyl)aniline
IUPAC: 3-nitro-5-(trifluoromethyl)aniline
영어명: 3-AMINO-5-NITROBENZOTRIFLUORIDE
분자식: C7H5F3N2O2
분자량: 206.12

이름 및 동의어

3-nitro-5-(trifluoromethyl)aniline401-94-53-nitro-5-(trifluoromethyl)benzenamineDTXSID00379667RefChem:504443DTXCID60330693642-523-23-Amino-5-nitrobenzotrifluorideMFCD000612293-nitro-5-trifluoromethyl-phenylamine3-amino-5-(trifluoromethyl)nitrobenzeneBenzenamine, 3-nitro-5-(trifluoromethyl)-

이름 더 보기

3-Amino-5-nitrobenzotrifluoroide3-Amino-5-Nitrobenzotrifluoride96%5-Nitro-α,α,α-trifluoro-m-toluidine3-Nitro-5-(trifluoromethyl)aniline, 5-Nitro-alpha,alpha,alpha-trifluoro-m-toluidine

5-nitro-3-(trifluoromethyl)phenylamineSCHEMBL1894SCHEMBL296584193-Nitro-5-trifluoromethylanilineaniline, 3-nitro-5-trifluoromethyl-SBB064789AKOS0026635703-nitro-5-(trifluoromethyl)phenylamine

데이터베이스 식별자

CAS: 401-94-5
PubChem CID: 2775709
DTXSID: DTXSID00379667
EC Number: 642-523-2
Nikkaji: J1.973.675J

물성

구조 계산 물성

XLogP: 2
극성 표면적: 71.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 77 · 77-81°C
끓는 점: 280.7 · 280.7±40.0 °C(Predicted)
밀도: 1.503 · 1.503±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 1.08 · 1.08±0.10(Predicted)
InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
InChIKey: LTVWXWWSCLXXAT-UHFFFAOYSA-N
SMILES: C1(N)=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1

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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.