1,2-difluoro-4-(propan-2-yloxy)benzene

• ChemBase ID: 100047
• Molecular Formular: C9H10F2O
• Molecular Mass: 172.1719064
• Monoisotopic Mass: 172.06997138
• SMILES: Fc1c(cc(cc1)OC(C)C)F
• Canonical SMILES: CC(Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C9H10F2O/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6H,1-2H3
• InChIKey: MTDUJCDGQPJLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1,2-difluoro-4-isopropoxybenzene
• Synonyms: 2-(3,4-Difluorophenoxy)propane

Database IDs

• MDL Number: MFCD00070791
• PubChem SID: 162086329
• PubChem CID: 2774195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8743615
• LogD (pH = 7.4): 2.8743615
• Log P: 2.8743615
• Molar Refractivity: 42.1214 cm^3
• Polarizability: 15.925655 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant