1H-1,3-benzodiazol-5-ylmethanol

• ChemBase ID: 78577
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c[nH]c2c1cc(cc2)CO
• Canonical SMILES: OCc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
• InChIKey: ITPDIGZAMXKBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-5-ylmethanol; (1H-1,3-benzodiazol-5-yl)methanol
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-ylmethanol
• Synonyms: 1H-benzimidazol-5-ylmethanol; (1H-Benzimidazol-5-yl)methanol; 5-(Hydroxymethyl)-1H-benzimidazole 97%; 5-(hydroxymethyl)-1h-benzimidazole

Database IDs

• CAS Number: 106429-29-2
• MDL Number: MFCD08690267
• PubChem SID: 162043340
• PubChem CID: 13505556

CALCULATED PROPERTIES

• Acid pKa: 12.210344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14619301
• LogD (pH = 7.4): 0.48435354
• Log P: 0.49215424
• Molar Refractivity: 41.7844 cm^3
• Polarizability: 17.109186 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128.5-131°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 97%