methyl 2,6-dihydroxybenzoate

• ChemBase ID: 84674
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O(C(=O)c1c(cccc1O)O)C
• Canonical SMILES: COC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
• InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dihydroxybenzoate
• IUPAC Traditional name: methyl 2,6-dihydroxybenzoate
• Synonyms: 2-(Methoxycarbonyl)benzene-1,3-diol; 2-(Methoxycarbonyl)resorcinol; Methyl 2,6-dihydroxybenzoate; Methyl 2,6-dihydroxybenzoate; 2,6-二羟基苯甲酸甲酯

Database IDs

• CAS Number: 2150-45-0
• MDL Number: MFCD00059619
• PubChem SID: 24867099; 162071790
• PubChem CID: 519869

CALCULATED PROPERTIES

• Acid pKa: 9.5605755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6695547
• LogD (pH = 7.4): 2.6666248
• Log P: 2.6695921
• Molar Refractivity: 42.0451 cm^3
• Polarizability: 16.025381 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.); 67-70°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
• 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: (HO)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 432792

Packaging
1, 5 g in glass bottle