2-hydroxy-6-methoxybenzaldehyde

• ChemBase ID: 302321
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: COc1cccc(c1C=O)O
• Canonical SMILES: COc1cccc(c1C=O)O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-2-3-7(10)6(8)5-9/h2-5,10H,1H3
• InChIKey: DZJPDDVDKXHRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-6-methoxybenzaldehyde
• Synonyms: 6-Hydroxy-o-anisaldehyde; 6-Methoxysalicylaldehyde; 2-Hydroxy-6-methoxybenzaldehyde; 2-羟基-6-甲氧基苯甲醛

Database IDs

• CAS Number: 700-44-7
• EC Number: 211-844-6
• MDL Number: MFCD00151830
• Beilstein Number: 1101524

CALCULATED PROPERTIES

• Acid pKa: 8.470545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8740505
• LogD (pH = 7.4): 1.839353
• Log P: 1.8745116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.366061 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-74°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

REFERENCES

• With (Ethoxycarbonylmethylene)triphenylphosphorane, A12896, in N,N-diethylaniline cyclization to 5-methoxycoumarin occurs: Heterocycles, 39, 613 (1994).