1-(difluoromethyl)-3-fluorobenzene

• ChemBase ID: 32931
• Molecular Formular: C7H5F3
• Molecular Mass: 146.1098096
• Monoisotopic Mass: 146.03433482
• SMILES: c1(cc(ccc1)C(F)F)F
• Canonical SMILES: Fc1cccc(c1)C(F)F
• InChI: InChI=1S/C7H5F3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7H
• InChIKey: IKCXLEHVIIUYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(difluoromethyl)-3-fluorobenzene
• Synonyms: 3-(Difluoromethyl)-1-fluorobenzene

Database IDs

• CAS Number: 26029-52-7
• MDL Number: MFCD06657983
• PubChem SID: 160996238
• PubChem CID: 2761203

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5050356
• LogD (pH = 7.4): 2.5050356
• Log P: 2.5050356
• Molar Refractivity: 31.3584 cm^3
• Polarizability: 11.447028 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%