methyl 2-(4-hydroxyphenyl)acetate

• ChemBase ID: 69741
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(Cc1ccc(cc1)O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
• InChIKey: XGDZEDRBLVIUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(4-hydroxyphenyl)acetate
• Synonyms: 4-Hydroxyphenylacetic acid methyl ester; Methyl 2-(4-hydroxyphenyl)acetate; Methyl 4-hydroxyphenylacetate; Methyl 4-hydroxyphenylacetate; Methyl 4-hydroxyphenylacetate 99%; 4-羟基-苯乙酸甲酯; 4-羟基苯乙酸甲酯

Database IDs

• CAS Number: 14199-15-6
• EC Number: 238-050-2
• MDL Number: MFCD00002387
• Beilstein Number: 2087538
• PubChem SID: 24879947; 24853443; 162035466
• PubChem CID: 518900

CALCULATED PROPERTIES

• Acid pKa: 9.496424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4532793
• LogD (pH = 7.4): 1.4498787
• Log P: 1.4533229
• Molar Refractivity: 44.1156 cm^3
• Polarizability: 17.22885 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C; 55-58 °C(lit.); 55-58°C
• Boiling Point: 162-163 °C/5 mmHg(lit.); 163°C/5mm

Safety Information

• Storage Warning: IRRITANT; 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; 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: ≥98.0% (GC); 95+%; 98%; 98+%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: HOC6H4CH2CO2CH3

DETAILS

Sigma Aldrich - 224502

Packaging
25, 100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC