methyl 2-(3,5-dihydroxyphenyl)acetate

• ChemBase ID: 21454
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(C(=O)OC)c1cc(O)cc(c1)O
• Canonical SMILES: COC(=O)Cc1cc(O)cc(c1)O
• InChI: InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
• InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,5-dihydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3,5-dihydroxyphenyl)acetate
• Synonyms: Methyl 3,5-dihydroxyphenylacetate; Methyl 3,5-dihydroxyphenylacetate; Methyl 2-(3,5-dihydroxyphenyl)acetate; 3,5-二羟基苯乙酸甲酯

Database IDs

• CAS Number: 4724-10-1; 4724/10/1
• MDL Number: MFCD00091620
• PubChem SID: 24865334; 160984761
• PubChem CID: 579787

CALCULATED PROPERTIES

• Acid pKa: 9.16372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1496639
• LogD (pH = 7.4): 1.1423802
• Log P: 1.1497575
• Molar Refractivity: 46.0965 cm^3
• Polarizability: 17.871319 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112 °C(lit.); 109-112°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
• 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: 97%
• Linear Formula: (HO)2C6H3CH2CO2CH3

DETAILS

Sigma Aldrich - 405825

Packaging
1, 5, 25 g in glass bottle