5-hydroxy-2-methoxybenzaldehyde

• ChemBase ID: 29842
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1c(ccc(c1C=O)OC)O
• Canonical SMILES: O=Cc1cc(O)ccc1OC
• InChI: InChI=1S/C8H8O3/c1-11-8-3-2-7(10)4-6(8)5-9/h2-5,10H,1H3
• InChIKey: HWNIBJPEJAWOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-hydroxy-2-methoxybenzaldehyde
• Synonyms: 5-Hydroxy-2-methoxybenzaldehyde

Database IDs

• CAS Number: 35431-26-6
• MDL Number: MFCD03820046
• PubChem SID: 160993149
• PubChem CID: 358341

CALCULATED PROPERTIES

• Acid pKa: 9.437331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2244617
• LogD (pH = 7.4): 1.2205678
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.363437 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, AIR SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 97%