4-(4-methoxyphenyl)benzaldehyde

• ChemBase ID: 16739
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c2ccc(C=O)cc2)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)C=O
• InChI: InChI=1S/C14H12O2/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3
• InChIKey: JTTIGLYPLMYHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)benzaldehyde
• IUPAC Traditional name: 4-(4-methoxyphenyl)benzaldehyde
• Synonyms: 4-Formyl-4'-methoxybiphenyl; 4-(4-Methoxyphenyl)benzaldehyde; 4-(4-Formylphenyl)anisole; 4'-Methoxy-[1,1'-biphenyl]-4-carboxaldehyde; 4'-Methoxy[1,1'-biphenyl]-4-carbaldehyde

Database IDs

• CAS Number: 52988-34-8
• MDL Number: MFCD01862517
• PubChem SID: 160980046
• PubChem CID: 1394487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1753023
• LogD (pH = 7.4): 3.1753023
• Log P: 3.1753023
• Molar Refractivity: 64.2414 cm^3
• Polarizability: 25.74642 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%