2,4-dihydroxy-6-methylbenzoic acid

• ChemBase ID: 128749
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O=C(O)c1c(cc(O)cc1O)C
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
• InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-6-methylbenzoic acid
• IUPAC Traditional name: orsellinic acid
• Synonyms: Orsellinic acid; Orsellinic acid; 2,4-Dihydroxy-6-methylbenzoic acid hydrate; 2,4-Dihydroxy-6-Methylbenzoic acid; 2,4-二羟基-6-甲基苯甲酸水合物

Database IDs

• CAS Number: 480-64-8
• MDL Number: MFCD00210536
• PubChem SID: 162223055
• PubChem CID: 68072
• CHEBI ID: 32807
• CHEMBL: 457583
• Chemspider ID: 61385
• KEGG ID: C01839
• Wikipedia Title: Orsellinic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9927404
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28208354
• LogD (pH = 7.4): -1.2896265
• Log P: 2.1871195
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.71458 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 175°C; ca 175°C dec.

Safety Information

• 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: 97%; 98%