3,5-difluoro-4-(hydroxymethyl)phenol

• ChemBase ID: 67105
• Molecular Formular: C7H6F2O2
• Molecular Mass: 160.1181464
• Monoisotopic Mass: 160.03358587
• SMILES: C(c1c(cc(cc1F)O)F)O
• Canonical SMILES: OCc1c(F)cc(cc1F)O
• InChI: InChI=1S/C7H6F2O2/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,10-11H,3H2
• InChIKey: RQMJWCOEDWMJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 3,5-difluoro-4-(hydroxymethyl)phenol
• Synonyms: 2,6-Difluoro-4-hydroxybenzyl alcohol

Database IDs

• CAS Number: 438049-36-6
• MDL Number: MFCD11040173
• PubChem SID: 162032841
• PubChem CID: 22219975

CALCULATED PROPERTIES

• Acid pKa: 7.5566115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1839665
• LogD (pH = 7.4): 0.96016455
• Log P: 1.1877346
• Molar Refractivity: 35.2876 cm^3
• Polarizability: 12.950361 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%