2-(1H-1,3-benzodiazol-2-yl)phenol

• ChemBase ID: 142292
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1ccc(c(c1)c1[nH]c2ccccc2n1)O
• Canonical SMILES: Oc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,16H,(H,14,15)
• InChIKey: XWXMGTIHBYFTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)phenol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)phenol
• Synonyms: 2-(1H-Benzimidazole-2-yl)phenol; 2-(1H-Benzimidazole-Z-yl)phenol; 2-(1H-Benzoimidazol-2-yl)-phenol; 2-(2-Hydroxyphenyl)-1H-benzimidazole; 2-(1H-苯并咪唑-2-基)-苯酚; 2-(2-羟基苯基)-1H-苯并咪唑

Database IDs

• CAS Number: 2963-66-8
• MDL Number: MFCD00022668
• PubChem SID: 162236522; 24883219
• PubChem CID: 5332132

CALCULATED PROPERTIES

• Acid pKa: 9.1310005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8929782
• LogD (pH = 7.4): 2.9714198
• Log P: 2.9807088
• Molar Refractivity: 72.051 cm^3
• Polarizability: 25.597404 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-243 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H10N2O

DETAILS

Sigma Aldrich - 642738

Packaging
5 g in glass bottle