methyl 2,4-dihydroxybenzoate

• ChemBase ID: 109861
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: COC(=O)c1ccc(O)cc1O
• Canonical SMILES: COC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
• InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dihydroxybenzoate
• IUPAC Traditional name: methyl 2,4-dihydroxybenzoate
• Synonyms: METHYL β-RESORCYLATE; Methyl 2,4-dihydroxybenzoate; 2,4-Dihydroxybenzoic acid methyl ester; Methyl beta-resorcylate; Methyl 2,4-Dihydroxybenzoate; 2,4-二羟基苯甲酸甲酯

Database IDs

• CAS Number: 2150-47-2
• EC Number: 218-428-3
• MDL Number: MFCD00002276
• PubChem SID: 162096408; 24896912
• PubChem CID: 16523

CALCULATED PROPERTIES

• Acid pKa: 8.57897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0192327
• LogD (pH = 7.4): 1.9919236
• Log P: 2.019592
• Molar Refractivity: 42.0451 cm^3
• Polarizability: 16.022848 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C; 118 - 121°C; 118-121 °C(lit.)
• Hydrophobicity(logP): 1.692

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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%
• Linear Formula: (HO)2C6H3CO2CH3

DETAILS

MP Biomedicals - 05212823

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M42505

Packaging
25, 100 g in glass bottle