2-(benzyloxy)-4,5-dimethoxybenzaldehyde

• ChemBase ID: 80212
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: O(c1cc(c(cc1C=O)OC)OC)Cc1ccccc1
• Canonical SMILES: O=Cc1cc(OC)c(cc1OCc1ccccc1)OC
• InChI: InChI=1S/C16H16O4/c1-18-15-8-13(10-17)14(9-16(15)19-2)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: KTKIPTMZBXMHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-(benzyloxy)-4,5-dimethoxybenzaldehyde
• Synonyms: 2-Benzyloxy-4,5-dimethoxybenzaldehyde; 2-(benzyloxy)-4,5-dimethoxybenzaldehyde; 2-苯甲氧基-4,5-二甲氧基苯甲醛

Database IDs

• CAS Number: 14382-86-6
• MDL Number: MFCD00183313
• PubChem SID: 24866598; 162067332
• PubChem CID: 563784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9372075
• LogD (pH = 7.4): 2.9372075
• Log P: 2.9372075
• Molar Refractivity: 76.6442 cm^3
• Polarizability: 29.366476 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141 °C(lit.); 138-141°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH2OC6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 424900

Packaging
1 g in glass bottle