methyl 2,4,6-trihydroxybenzoate

• ChemBase ID: 295237
• Molecular Formular: C8H8O5
• Molecular Mass: 184.14612
• Monoisotopic Mass: 184.03717336
• SMILES: COC(=O)c1c(cc(cc1O)O)O
• Canonical SMILES: COC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
• InChIKey: AQDIJIAUYXOCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4,6-trihydroxybenzoate
• IUPAC Traditional name: methyl 2,4,6-trihydroxybenzoate
• Synonyms: 2,4,6-Trihydroxybenzoic acid methyl ester; Methyl 2,4,6-trihydroxybenzoate; 2,4,6-三羟基苯甲酸甲酯

Database IDs

• CAS Number: 3147-39-5
• EC Number: 221-566-7
• MDL Number: MFCD00013969
• Beilstein Number: 2837819
• PubChem SID: 180680768
• PubChem CID: 76600

CALCULATED PROPERTIES

• Acid pKa: 8.672525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3657372
• LogD (pH = 7.4): 2.3435812
• Log P: 2.3660269
• Molar Refractivity: 44.026 cm^3
• Polarizability: 16.696836 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%