3,4-dihydroxy-5-methoxybenzaldehyde

• ChemBase ID: 78943
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O=Cc1cc(c(c(c1)OC)O)O
• Canonical SMILES: COc1cc(C=O)cc(c1O)O
• InChI: InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
• InChIKey: RRKMWVISRMWBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3,4-dihydroxy-5-methoxybenzaldehyde
• Synonyms: 3,4-Dihydroxy-5-methoxybenzaldehyde; 3,4-Dihydroxy-5-methoxybenzaldehyde; 3,4-二羟基-5-甲氧基苯甲醛

Database IDs

• CAS Number: 3934-87-0
• EC Number: 223-513-3
• MDL Number: MFCD00016610
• PubChem SID: 24870141; 162043706
• PubChem CID: 77535

CALCULATED PROPERTIES

• Acid pKa: 8.062944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9197692
• LogD (pH = 7.4): 0.83629584
• Log P: 0.92094624
• Molar Refractivity: 43.067 cm^3
• Polarizability: 16.016937 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134 °C(lit.); 131-134°C; 132 - 134°C
• Hydrophobicity(logP): 0.814

Safety Information

• Storage Warning: Irritant
• RTECS: CU5620000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Linear Formula: CH3OC6H2(OH)2CHO

DETAILS

Sigma Aldrich - 464120

Packaging
1, 5 g in glass bottle