1,3-dichloro-2,4-difluoro-5-nitrobenzene

• ChemBase ID: 70954
• Molecular Formular: C6HCl2F2NO2
• Molecular Mass: 227.9804464
• Monoisotopic Mass: 226.93524008
• SMILES: c1(c(c(c(c(c1)[N+](=O)[O-])F)Cl)F)Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1F)Cl)F
• InChI: InChI=1S/C6HCl2F2NO2/c7-2-1-3(11(12)13)6(10)4(8)5(2)9/h1H
• InChIKey: OWALCRQILZGQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2,4-difluoro-5-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2,4-difluoro-5-nitrobenzene
• Synonyms: 1,3-Dichloro-2,4-difluoro-5-nitrobenzene; 1,3-Dichloro-2,4-difluoro-5-nitrobenzene; 3,5-Dichloro-2,4-difluoronitrobenzene

Database IDs

• CAS Number: 15952-70-2
• MDL Number: MFCD03094441
• PubChem SID: 162036662
• PubChem CID: 2774003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4067233
• LogD (pH = 7.4): 3.4067233
• Log P: 3.4067233
• Molar Refractivity: 42.4209 cm^3
• Polarizability: 15.9648695 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%