1H-1,3-benzodiazol-2-ylmethanol

• ChemBase ID: 25152
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c([nH]c2c1cccc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
• InChIKey: IAJLTMBBAVVMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ylmethanol; (1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylmethanol
• Synonyms: 2-(Hydroxymethyl)-1H-benzimidazole 98%; 2-Benzimidazolemethanol; (1H-benzo[d]imidazol-2-yl)methanol; (1H-Benzoimidazol-2-yl)methanol; 1H-Benzimidazol-2-ylmethanol; (1H-Benzoimidazol-2-yl)-methanol; 1h-benzimidazole-2-methanol; 2-羟甲基苯并咪唑

Database IDs

• CAS Number: 4856-97-7
• EC Number: 225-451-2
• MDL Number: MFCD00014560
• PubChem SID: 160988459; 24849730
• PubChem CID: 78569

CALCULATED PROPERTIES

• Acid pKa: 11.192409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4927507
• LogD (pH = 7.4): 0.56425905
• Log P: 0.5653207
• Molar Refractivity: 41.1114 cm^3
• Polarizability: 17.112597 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-161°C; 171-175 °C(lit.)
• Partition Coefficient: 0.8

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - 158356

Packaging
1, 5 g in glass bottle