2,3-difluoro-1-methoxy-4-pentylbenzene

• ChemBase ID: 297104
• Molecular Formular: C12H16F2O
• Molecular Mass: 214.2516464
• Monoisotopic Mass: 214.11692157
• SMILES: CCCCCc1ccc(c(c1F)F)OC
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C12H16F2O/c1-3-4-5-6-9-7-8-10(15-2)12(14)11(9)13/h7-8H,3-6H2,1-2H3
• InChIKey: QAMLEBNDRSCGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-1-methoxy-4-pentylbenzene
• IUPAC Traditional name: 2,3-difluoro-1-methoxy-4-pentylbenzene
• Synonyms: 2,3-Difluoro-4-n-pentylanisole, JRD; 2,3-二氟-4-正戊基苯甲醚, JRD

Database IDs

• MDL Number: MFCD09258680
• PubChem SID: 180682635
• PubChem CID: 46737599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3926744
• LogD (pH = 7.4): 4.3926744
• Log P: 4.3926744
• Molar Refractivity: 56.3992 cm^3
• Polarizability: 21.326506 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%