4-(4-methylphenyl)benzaldehyde

• ChemBase ID: 91703
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=Cc1ccc(cc1)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C14H12O/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-10H,1H3
• InChIKey: BCINBWXQYBLSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)benzaldehyde
• IUPAC Traditional name: 4-(4-methylphenyl)benzaldehyde
• Synonyms: 4'-Methyl-[1,1'-biphenyl]-4-carboxaldehyde 97%; 4′-Methyl-4-formylbiphenyl; 4′-Methyl[1,1′-biphenyl]-4-carboxaldehyde; 4-(4-Methylphenyl)benzaldehyde; 4′-甲基-4-甲酰基联苯; 4′-甲基[1,1′-联苯]-4-甲醛; 4-(4-甲基苯基)苯甲醛

Database IDs

• CAS Number: 36393-42-7
• MDL Number: MFCD02258938
• PubChem SID: 24884692; 162078402
• PubChem CID: 1392762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.846395
• LogD (pH = 7.4): 3.846395
• Log P: 3.846395
• Molar Refractivity: 62.8194 cm^3
• Polarizability: 25.061724 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: H3CC6H4C6H4CHO

DETAILS

Sigma Aldrich - 664782

Packaging
1 g in glass bottle
250 mg in glass bottle