(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methanol

• ChemBase ID: 98396
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: O1c2ccc(cc2OC1(F)F)CO
• Canonical SMILES: OCc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H6F2O3/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2
• InChIKey: PJPDSEYHEHGLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoro-2H-1,3-benzodioxol-5-yl)methanol
• IUPAC Traditional name: (2,2-difluoro-1,3-benzodioxol-5-yl)methanol
• Synonyms: (2,2-Difluoro-1,3-benzodioxol-5-yl)methanol; 2,2-Difluoro-5-(hydroxymethyl)-1,3-benzodioxole; (2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-METHANOL

Database IDs

• CAS Number: 72768-97-9
• MDL Number: MFCD06202699
• PubChem SID: 162084833
• PubChem CID: 12814281

CALCULATED PROPERTIES

• Acid pKa: 14.873365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.221874
• LogD (pH = 7.4): 2.221874
• Log P: 2.221874
• Molar Refractivity: 36.7107 cm^3
• Polarizability: 14.957292 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%