2-chloro-1-nitro-3-(trifluoromethyl)benzene

• ChemBase ID: 136647
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1cc(c(c(c1)[N+](=O)[O-])Cl)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H
• InChIKey: TWABRHQBRWLSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-nitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-nitro-3-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-1-nitro-3-(trifluoromethyl)benzene; 2-Chloro-3-nitrobenzotrifluoride; 2-Chloro-1-nitro-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 39974-35-1
• EC Number: 254-724-9
• MDL Number: MFCD14525509
• PubChem SID: 162230917
• PubChem CID: 3016126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3951232
• LogD (pH = 7.4): 3.3951232
• Log P: 3.3951232
• Molar Refractivity: 43.157 cm^3
• Polarizability: 15.696356 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-30 °C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H3ClF3NO2

DETAILS

Sigma Aldrich - 737224

包装
500 mg in glass bottle