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

• ChemBase ID: 57948
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1(cnc2c1cccc2)CO
• Canonical SMILES: OCn1cnc2c1cccc2
• InChI: InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2
• InChIKey: IWCRZZKSGBFRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-1-ylmethanol
• IUPAC Traditional name: 1,3-benzodiazol-1-ylmethanol
• Synonyms: 1H-Benzimidazol-1-ylmethanol; 1H-benzo[d]imidazol-1-ylmethanol; 1H-1,3-benzodiazol-1-ylmethanol; (1H-benzo[d]imidazol-1-yl)methanol

Database IDs

• CAS Number: 19541-99-2
• MDL Number: MFCD00179119
• PubChem SID: 162062711
• PubChem CID: 146489

CALCULATED PROPERTIES

• Acid pKa: 13.758753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6827182
• LogD (pH = 7.4): 0.8992524
• Log P: 0.903179
• Molar Refractivity: 40.967 cm^3
• Polarizability: 17.113512 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.604

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: null%