2-(benzyloxy)benzaldehyde

• ChemBase ID: 28202
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c(OCc2ccccc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2
• InChIKey: PBEJTRAJWCNHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)benzaldehyde
• IUPAC Traditional name: 2-(benzyloxy)benzaldehyde
• Synonyms: 2-Benzyloxybenzaldehyde; 2-Formyl-alpha-phenylanisole; 2-(Benzyloxy)benzaldehyde 98%; 2-(Benzyloxy)benzaldehyde; 2-苄氧基苯甲醛

Database IDs

• CAS Number: 5896-17-3
• MDL Number: MFCD00016583
• Beilstein Number: 780307
• PubChem SID: 24873296; 160991509
• PubChem CID: 344784

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: 24.343948 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47°C
• Boiling Point: 326 °C(lit.); 326°C
• Density: 1.339; 1.339 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH2OC6H4CHO

DETAILS

Sigma Aldrich - 499749

Packaging
10, 50 mL in glass bottle