1,3-dichloro-2,4-difluorobenzene

• ChemBase ID: 100039
• Molecular Formular: C6H2Cl2F2
• Molecular Mass: 182.9828864
• Monoisotopic Mass: 181.95016186
• SMILES: Clc1c(c(c(cc1)F)Cl)F
• Canonical SMILES: Clc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C6H2Cl2F2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H
• InChIKey: XPHNTJXRSWNSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2,4-difluorobenzene
• IUPAC Traditional name: 1,3-dichloro-2,4-difluorobenzene
• Synonyms: 1,3-Dichloro-2,4-difluorobenzene 97%

Database IDs

• CAS Number: 36556-37-3
• MDL Number: MFCD00142519
• PubChem SID: 162086251
• PubChem CID: 142095

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.466739
• LogD (pH = 7.4): 3.466739
• Log P: 3.466739
• Molar Refractivity: 36.1004 cm^3
• Polarizability: 13.792086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant