2-chloro-1,5-difluoro-3-nitrobenzene

• ChemBase ID: 294842
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: Fc1cc(F)c(Cl)c([N+](=O)[O-])c1
• Canonical SMILES: Fc1cc(F)c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H2ClF2NO2/c7-6-4(9)1-3(8)2-5(6)10(11)12/h1-2H
• InChIKey: RUWWVEDLBSUWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,5-difluoro-3-nitrobenzene
• IUPAC Traditional name: 2-chloro-1,5-difluoro-3-nitrobenzene
• Synonyms: 2-Chloro-3,5-difluoronitrobenzene

Database IDs

• CAS Number: 36556-59-9
• MDL Number: MFCDN/AN/A973975
• PubChem SID: 180680373
• PubChem CID: 119013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8026786
• LogD (pH = 7.4): 2.8026786
• Log P: 2.8026786
• Molar Refractivity: 37.6161 cm^3
• Polarizability: 13.924674 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%