1-(1,1-difluoropropyl)-4-methylbenzene

• ChemBase ID: 66070
• Molecular Formular: C10H12F2
• Molecular Mass: 170.1990864
• Monoisotopic Mass: 170.09070682
• SMILES: c1(ccc(cc1)C)C(CC)(F)F
• Canonical SMILES: CCC(c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C10H12F2/c1-3-10(11,12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: JMMWYWPQEOYBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoropropyl)-4-methylbenzene
• IUPAC Traditional name: 1-(1,1-difluoropropyl)-4-methylbenzene
• Synonyms: 1-(1',1'-Difluoropropyl)-4-methylbenzene

Database IDs

• MDL Number: MFCD12546946
• PubChem SID: 162031809
• PubChem CID: 45790701

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7606912
• LogD (pH = 7.4): 3.7606912
• Log P: 3.7606912
• Molar Refractivity: 45.6738 cm^3
• Polarizability: 17.003632 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: 97%