2-(phenoxymethyl)benzaldehyde

• ChemBase ID: 92206
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O(c1ccccc1)Cc1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1COc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-12-6-4-5-7-13(12)11-16-14-8-2-1-3-9-14/h1-10H,11H2
• InChIKey: XVWHVOIBWUNRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)benzaldehyde
• IUPAC Traditional name: 2-(phenoxymethyl)benzaldehyde
• Synonyms: 2-(phenoxymethyl)benzaldehyde; 2-(Phenoxymethyl)benzaldehyde 97%

Database IDs

• CAS Number: 168551-49-3
• MDL Number: MFCD08690310
• PubChem SID: 162078904
• PubChem CID: 18525893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2525501
• LogD (pH = 7.4): 3.2525501
• Log P: 3.2525501
• Molar Refractivity: 63.7178 cm^3
• Polarizability: 24.342003 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%