4-(1H-1,3-benzodiazol-1-yl)benzaldehyde

• ChemBase ID: 17250
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1(cnc2c1cccc2)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C14H10N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-10H
• InChIKey: RAYKWSXEKZURTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)benzaldehyde
• Synonyms: 4-(1H-1,3-Benzimidazol-1-yl)benzenecarbaldehyde

Database IDs

• CAS Number: 90514-72-0
• MDL Number: MFCD03425762
• PubChem SID: 160980557
• PubChem CID: 737733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2436404
• LogD (pH = 7.4): 2.4270604
• Log P: 2.4301
• Molar Refractivity: 76.5461 cm^3
• Polarizability: 26.890297 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%