4-benzylbenzaldehyde

• ChemBase ID: 297320
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: C(c1ccccc1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C14H12O/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2
• InChIKey: DHARILAASAAGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylbenzaldehyde
• IUPAC Traditional name: 4-benzylbenzaldehyde
• Synonyms: 4-Benzylbenzaldehyde

Database IDs

• CAS Number: 67468-65-9
• MDL Number: MFCD01666418
• PubChem SID: 180682851
• PubChem CID: 49886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.777542
• LogD (pH = 7.4): 3.777542
• Log P: 3.777542
• Molar Refractivity: 62.3792 cm^3
• Polarizability: 23.627148 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU4770000
• TSCA Listed: 否

Product Information

• Purity: 97%