3-(benzyloxy)benzaldehyde

• ChemBase ID: 45305
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2
• InChIKey: JAICGBJIBWDEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)benzaldehyde
• IUPAC Traditional name: 3-(benzyloxy)benzaldehyde
• Synonyms: 3-Benzyloxybenzaldehyde; 3-(Benzyloxy)benzaldehyde; 3-Benzyloxybenzaldehyde; 3-苯甲氧基苯甲醛; 3-苄氧基苯甲醛

Database IDs

• CAS Number: 1700-37-4
• EC Number: 216-932-8
• MDL Number: MFCD00003367
• Beilstein Number: 1956589
• PubChem SID: 24891668; 162050068
• PubChem CID: 74342

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: 24.341969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58°C; 56-58 °C(lit.)
• Boiling Point: 180°C/0.08mm
• Partition Coefficient: 3.614

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5CH2OC6H4CHO

DETAILS

Sigma Aldrich - B27005

Packaging
25, 100 g in poly bottle
5 g in glass bottle