4-(1-chloroethyl)-1,2-difluorobenzene

• ChemBase ID: 276908
• Molecular Formular: C8H7ClF2
• Molecular Mass: 176.5909864
• Monoisotopic Mass: 176.02043434
• SMILES: c1(cc(ccc1F)C(Cl)C)F
• Canonical SMILES: CC(c1ccc(c(c1)F)F)Cl
• InChI: InChI=1S/C8H7ClF2/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5H,1H3
• InChIKey: JROOYCGCPLLVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-chloroethyl)-1,2-difluorobenzene
• IUPAC Traditional name: 4-(1-chloroethyl)-1,2-difluorobenzene
• Synonyms: 4-(1-chloroethyl)-1,2-difluorobenzene

Database IDs

• MDL Number: MFCD10693571
• PubChem SID: 164332818
• PubChem CID: 21933945

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.262467
• LogD (pH = 7.4): 3.262467
• Log P: 3.262467
• Molar Refractivity: 40.7765 cm^3
• Polarizability: 15.280133 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%