methyl 2-hydroxy-2-phenylacetate

• ChemBase ID: 104281
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: COC(=O)C(O)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)O
• InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
• InChIKey: ITATYELQCJRCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: methyl 2-hydroxy-2-phenylacetate
• Synonyms: (+/-)-alpha-Hydroxyphenylacetic acid methyl ester; (+/-)-Mandelic acid methyl ester; (±)-Methyl mandelate; methyl 2-hydroxy-2-phenylacetate; Methyl DL-mandelate; S-(+)-MANDELIC ACID METHYL ESTER; R-(-)-MANDELIC ACID METHYL ESTER; Methyl DL-mandelate; DL-MANDELIC ACID METHYL ESTER; METHYL MANDELATE; (±)-扁桃酸甲酯; DL-扁桃酸甲酯

Database IDs

• CAS Number: 771-90-4; 20698-91-3; 21210-43-5; 4358-87-6
• EC Number: 224-434-7
• MDL Number: MFCD00004493
• Beilstein Number: 2047558
• PubChem SID: 162092463; 24896997; 24882720
• PubChem CID: 78066

CALCULATED PROPERTIES

• Acid pKa: 11.99351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0417296
• LogD (pH = 7.4): 1.0417186
• Log P: 1.0417297
• Molar Refractivity: 43.4729 cm^3
• Polarizability: 17.2403 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 51-54°C; 54-56 °C; 54-56 °C(lit.)
• Boiling Point: 135 °C/12 mmHg(lit.); 135°C/12mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H5CH(OH)COOCH3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05216007

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155328

Crystalline

Sigma Aldrich - M54104

Packaging
25 g in poly bottle