3-(4-methylphenoxy)benzaldehyde

• ChemBase ID: 148131
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: Cc1ccc(cc1)Oc1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(cc1)C
• InChI: InChI=1S/C14H12O2/c1-11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)10-15/h2-10H,1H3
• InChIKey: ASKLCRGXIJGVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)benzaldehyde
• IUPAC Traditional name: 3-(4-methylphenoxy)benzaldehyde
• Synonyms: 3-(p-Tolyloxy)benzaldehyde; 3-(4-Methylphenoxy)benzaldehyde; 3-(对甲苯氧基)苯甲醛; 3-(4-甲基苯氧基)苯甲醛

Database IDs

• CAS Number: 79124-75-7
• EC Number: 279-068-0
• MDL Number: MFCD00003360
• PubChem SID: 162242308; 24851690
• PubChem CID: 611307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6994567
• LogD (pH = 7.4): 3.6994567
• Log P: 3.6994567
• Molar Refractivity: 63.924 cm^3
• Polarizability: 24.324957 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/2 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.102 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.59(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4OC6H4CHO

DETAILS

Sigma Aldrich - 195405

Packaging
10 g in glass bottle