2-phenyl-1H-1,3-benzodiazole

• ChemBase ID: 110825
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: [nH]1c2ccccc2nc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
• InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-phenylbenzimidazole
• Synonyms: 2-Phenylbenzimidazole; 2-PHENYLBENZIMIDAZOLE; 2-Phenyl-1H-benzo[d]imidazole; 2-苯基苯并咪唑

Database IDs

• CAS Number: 716-79-0
• EC Number: 211-939-2
• MDL Number: MFCD00005592
• Beilstein Number: 7087
• Merck Index: 147274
• PubChem SID: 24898258; 162096006
• PubChem CID: 12855

CALCULATED PROPERTIES

• Acid pKa: 11.505268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1317592
• LogD (pH = 7.4): 3.2819128
• Log P: 3.2842743
• Molar Refractivity: 70.0701 cm^3
• Polarizability: 25.076637 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-296 °C(lit.); 296-297°C

Safety Information

• RTECS: DE0360000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: 是
• 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

Pharmacology Properties

• Gene Information: human ... FGFR1(2260), PDGFRB(5159)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H10N2

DETAILS

MP Biomedicals - 05216476

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P19809

Packaging
5 g in glass bottle