2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde

• ChemBase ID: 6726
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c1(cc(c(c(c1)C=O)O)C=O)C
• Canonical SMILES: O=Cc1cc(C)cc(c1O)C=O
• InChI: InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
• InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde
• Synonyms: 2-Hydroxy-5-methylisophthalaldehyde; 2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde; 2,6-二甲酰-4-甲基苯酚

Database IDs

• CAS Number: 7310-95-4
• EC Number: 230-768-4
• MDL Number: MFCD00016596
• PubChem SID: 160970033; 24864546
• PubChem CID: 81744

CALCULATED PROPERTIES

• Acid pKa: 7.700694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.905402
• LogD (pH = 7.4): 2.7336965
• Log P: 2.9081066
• Molar Refractivity: 46.2481 cm^3
• Polarizability: 16.507948 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.); 130°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%
• Linear Formula: HOC6H2(CH3)(CHO)2

DETAILS

Sigma Aldrich - 393851

Packaging
1, 5 g in glass bottle