2-hydroxy-2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 89278
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: OC(c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)O
• InChI: InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
• InChIKey: ITECRQOOEQWFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: hydroxy(4-methoxyphenyl)acetic acid
• Synonyms: 4-Methoxymandelic acid; alpha-Hydroxy-4-methoxyphenylacetic acid; DL-4-METHOXYMANDELIC ACID; 4-Methoxymandelic acid; 对甲氧基扁桃酸; 4-甲氧基扁桃酸

Database IDs

• CAS Number: 10502-44-0
• EC Number: 234-031-8
• MDL Number: MFCD00004233
• Beilstein Number: 2212169
• PubChem SID: 24857884; 162076159
• PubChem CID: 112056

CALCULATED PROPERTIES

• Acid pKa: 3.427986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3226246
• LogD (pH = 7.4): -2.657506
• Log P: 0.73816437
• Molar Refractivity: 45.167 cm^3
• Polarizability: 17.708996 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109°C; 108-111 °C(lit.); 108-111°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3OC6H4CH(OH)CO2H

DETAILS

MP Biomedicals - 05210535

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 296880

Packaging
5 g in glass bottle