1-[difluoro(phenyl)methyl]-3-methylbenzene

• ChemBase ID: 66061
• Molecular Formular: C14H12F2
• Molecular Mass: 218.2418864
• Monoisotopic Mass: 218.09070682
• SMILES: c1(cc(ccc1)C)C(c1ccccc1)(F)F
• Canonical SMILES: Cc1cccc(c1)C(c1ccccc1)(F)F
• InChI: InChI=1S/C14H12F2/c1-11-6-5-9-13(10-11)14(15,16)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: ABOHJNVLGXIOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[difluoro(phenyl)methyl]-3-methylbenzene
• IUPAC Traditional name: 1-[difluoro(phenyl)methyl]-3-methylbenzene
• Synonyms: 1-(Difluorophenylmethyl)-3-methylbenzene

Database IDs

• MDL Number: MFCD16140156
• PubChem SID: 162031800
• PubChem CID: 54772262

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.834535
• LogD (pH = 7.4): 4.834535
• Log P: 4.834535
• Molar Refractivity: 60.9034 cm^3
• Polarizability: 22.873508 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%