3-fluoro-4-(hydroxymethyl)benzamide

• ChemBase ID: 240361
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1cc(c(cc1)CO)F)N
• Canonical SMILES: OCc1ccc(cc1F)C(=O)N
• InChI: InChI=1S/C8H8FNO2/c9-7-3-5(8(10)12)1-2-6(7)4-11/h1-3,11H,4H2,(H2,10,12)
• InChIKey: HVCREGVXJRFEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: 3-fluoro-4-(hydroxymethyl)benzamide
• Synonyms: 3-fluoro-4-(hydroxymethyl)benzamide

Database IDs

• MDL Number: MFCD12138031
• PubChem SID: 164296271
• PubChem CID: 43558814

CALCULATED PROPERTIES

• Acid pKa: 13.695014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19923823
• LogD (pH = 7.4): 0.19923839
• Log P: 0.19923829
• Molar Refractivity: 42.1687 cm^3
• Polarizability: 15.378164 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%