1,2-difluoro-3-propoxybenzene

• ChemBase ID: 95176
• Molecular Formular: C9H10F2O
• Molecular Mass: 172.1719064
• Monoisotopic Mass: 172.06997138
• SMILES: O(c1c(c(ccc1)F)F)CCC
• Canonical SMILES: CCCOc1cccc(c1F)F
• InChI: InChI=1S/C9H10F2O/c1-2-6-12-8-5-3-4-7(10)9(8)11/h3-5H,2,6H2,1H3
• InChIKey: NWZJQVBKARIQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-propoxybenzene
• IUPAC Traditional name: 1,2-difluoro-3-propoxybenzene
• Synonyms: 2,3-Difluoro-1-propoxybenzene

Database IDs

• CAS Number: 124728-93-4
• MDL Number: MFCD08059514
• PubChem SID: 162081826
• PubChem CID: 14495775

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9803088
• LogD (pH = 7.4): 2.9803088
• Log P: 2.9803088
• Molar Refractivity: 42.2266 cm^3
• Polarizability: 15.926301 Å^3
• Polar Surface Area: 9.23 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%