2,4-dihydroxy-6-methylbenzaldehyde

• ChemBase ID: 142475
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: Cc1cc(cc(c1C=O)O)O
• Canonical SMILES: O=Cc1c(C)cc(cc1O)O
• InChI: InChI=1S/C8H8O3/c1-5-2-6(10)3-8(11)7(5)4-9/h2-4,10-11H,1H3
• InChIKey: LJFQTUKKYWDRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-6-methylbenzaldehyde
• IUPAC Traditional name: 2,4-dihydroxy-6-methylbenzaldehyde
• Synonyms: o-Orsellinaldehyde; 2-Formyl-5-hydroxy-3-methylphenol; 4-Formyl-5-methylresorcinol; 6-Methyl-β-resorcyladehyde; 2,4-Dihydroxy-6-methylbenzaldehyde; 2,4-Dihydroxy-6-methylbenzaldehyde; 2-甲酰-5-羟基-3-甲酚; 4-甲酰-5-甲基间苯二酚; 6-甲基-β-雷琐醛; 2,4-二羟基-6-甲基苯甲醛

Database IDs

• CAS Number: 487-69-4
• MDL Number: MFCD00033852
• PubChem SID: 24884302; 162236704
• PubChem CID: 251690

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9935213
• Log P: 2.242039
• Molar Refractivity: 41.645 cm^3
• Polarizability: 15.2213335 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.51309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.237873

PROPERTIES

Physical Property

• Melting Point: 180-184 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C8H8O3

DETAILS

Sigma Aldrich - 657603

Packaging
1, 5 g in glass bottle