1-azido-4-chloro-2-(trifluoromethyl)benzene

• ChemBase ID: 268444
• Molecular Formular: C7H3ClF3N3
• Molecular Mass: 221.5670296
• Monoisotopic Mass: 220.99675945
• SMILES: c1(C(F)(F)F)c(N=[N+]=[N-])ccc(c1)Cl
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3N3/c8-4-1-2-6(13-14-12)5(3-4)7(9,10)11/h1-3H
• InChIKey: TVQCWYKTHXALLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-chloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-azido-4-chloro-2-(trifluoromethyl)benzene
• Synonyms: 1-azido-4-chloro-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11207344
• PubChem SID: 164324354
• PubChem CID: 43154612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.761463
• LogD (pH = 7.4): 3.761463
• Log P: 3.8755085
• Molar Refractivity: 47.1241 cm^3
• Polarizability: 15.906723 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 4.651

Product Information

• Purity: 95%