4-(4-methylphenoxy)benzaldehyde

• ChemBase ID: 140803
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: Cc1ccc(cc1)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C14H12O2/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-10H,1H3
• InChIKey: CKNIKWIWRIHFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61343-83-7
• MDL Number: MFCD06496533
• PubChem SID: 162235043; 24884521
• PubChem CID: 4739207

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: 24.324385 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-43-51/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: H3CC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661317

Packaging
1, 5 g in glass bottle