methyl 2,6-dihydroxy-4-methylbenzoate

• ChemBase ID: 41096
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(cc(cc1O)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(cc1O)C
• InChI: InChI=1S/C9H10O4/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4,10-11H,1-2H3
• InChIKey: RIJMQNGJNNAAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dihydroxy-4-methylbenzoate
• IUPAC Traditional name: methyl 2,6-dihydroxy-4-methylbenzoate
• Synonyms: Methyl 2,6-dihydroxy-4-methylbenzoate; Methyl 2,6-dihydroxy-4-methylbenzenecarboxylate; Methyl 2,6-dihydroxy-4-methylbenzoate; 2,6-二羟基-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 16846-10-9
• EC Number: 240-870-0
• MDL Number: MFCD00012063
• PubChem SID: 162045859; 24856054
• PubChem CID: 85612

CALCULATED PROPERTIES

• Acid pKa: 9.66717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.182984
• LogD (pH = 7.4): 3.18069
• Log P: 3.1830134
• Molar Refractivity: 47.0863 cm^3
• Polarizability: 17.778473 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98 °C(lit.); 98 - 99 °C; 98-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: >95%; 97%; 98%
• Linear Formula: CH3C6H2(OH)2CO2CH3

DETAILS

Sigma Aldrich - 265098

Packaging
1 g in glass bottle