4-(difluoromethyl)phenyl propanoate

• ChemBase ID: 66134
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: C(=O)(CC)Oc1ccc(cc1)C(F)F
• Canonical SMILES: CCC(=O)Oc1ccc(cc1)C(F)F
• InChI: InChI=1S/C10H10F2O2/c1-2-9(13)14-8-5-3-7(4-6-8)10(11)12/h3-6,10H,2H2,1H3
• InChIKey: OBEJMWROBFNQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)phenyl propanoate
• IUPAC Traditional name: 4-(difluoromethyl)phenyl propanoate
• Synonyms: Propionic acid 4-(difluoromethyl)-phenyl ester

Database IDs

• MDL Number: MFCD11226593
• PubChem SID: 162031873
• PubChem CID: 45790546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6701307
• LogD (pH = 7.4): 2.6701307
• Log P: 2.6701307
• Molar Refractivity: 46.9013 cm^3
• Polarizability: 17.946955 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%