methyl 2,5-dihydroxybenzoate

• ChemBase ID: 69726
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C(=O)(c1c(ccc(c1)O)O)OC
• Canonical SMILES: COC(=O)c1cc(O)ccc1O
• InChI: InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
• InChIKey: XGDPKUKRQHHZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dihydroxybenzoate
• IUPAC Traditional name: methyl 2,5-dihydroxybenzoate
• Synonyms: 2,5-Dihydroxybenzoic acid methyl ester; Methyl gentisate; Methyl 2,5-dihydroxybenzoate; Methyl 2,5-dihydroxybenzoate; 龙胆酸甲酯; 2,5-二羟基苯甲酸甲酯

Database IDs

• CAS Number: 2150-46-1
• EC Number: 218-427-8
• MDL Number: MFCD00016464
• PubChem SID: 162035451; 24866683
• PubChem CID: 75077

CALCULATED PROPERTIES

• Acid pKa: 9.559186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0195544
• LogD (pH = 7.4): 2.0166113
• Log P: 2.019592
• Molar Refractivity: 42.0451 cm^3
• Polarizability: 16.022497 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-87°C; 86-88 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: (HO)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 426091

Packaging
25 g in glass bottle