1H-1,3-benzodiazol-4-ylmethanol

• ChemBase ID: 78074
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [nH]1c2cccc(c2nc1)CO
• Canonical SMILES: OCc1cccc2c1nc[nH]2
• InChI: InChI=1S/C8H8N2O/c11-4-6-2-1-3-7-8(6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
• InChIKey: VTZPQNFDQVNJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-4-ylmethanol
• IUPAC Traditional name: 1H-1,3-benzodiazol-4-ylmethanol
• Synonyms: (1H-Benzimidazol-4-yl)methanol; 4-(Hydroxymethyl)-1H-benzimidazole

Database IDs

• CAS Number: 65658-13-1
• MDL Number: MFCD15144561
• PubChem SID: 162042900
• PubChem CID: 22482486

CALCULATED PROPERTIES

• Acid pKa: 12.119618
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25176948
• LogD (pH = 7.4): 0.48771247
• Log P: 0.49215424
• Molar Refractivity: 41.7844 cm^3
• Polarizability: 17.11067 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold