3-(4-methylphenyl)benzaldehyde

• ChemBase ID: 91702
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=Cc1cc(ccc1)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C14H12O/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-10H,1H3
• InChIKey: VEEXIHQTCQUWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)benzaldehyde
• IUPAC Traditional name: 3-(4-methylphenyl)benzaldehyde
• Synonyms: 4'-Methyl [1,1'-biphenyl]-3-carboxaldehyde; 3-(4-methylphenyl)benzaldehyde; 4′-Methyl-3-formylbiphenyl; 4′-Methyl[1,1′-biphenyl]-3-carboxaldehyde; 3-(4-Methylphenyl)benzaldehyde; 4′-甲基-3-甲酰基联苯; 4′-甲基[1,1′-联苯]-3-甲醛; 3-(4-甲基苯基)苯甲醛

Database IDs

• CAS Number: 116470-54-3
• MDL Number: MFCD03424625
• PubChem SID: 24884693; 162078401
• PubChem CID: 1392547

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: 25.061007 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.0758 g/mL at 25 °C
• Refractive Index: n20/D 1.6242
• Hydrophobicity(logP): 3.882

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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C14H12O

DETAILS

Sigma Aldrich - 664790

Packaging
1 g in glass bottle
250 mg in glass bottle