2-hydroxy-2-(3-methoxyphenyl)acetic acid

• ChemBase ID: 109764
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: COc1cccc(c1)C(O)C(=O)O
• Canonical SMILES: COc1cccc(c1)C(C(=O)O)O
• InChI: InChI=1S/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
• InChIKey: YTRUJRPALUALSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(3-methoxyphenyl)acetic acid
• IUPAC Traditional name: hydroxy(3-methoxyphenyl)acetic acid
• Synonyms: DL-3-METHOXYMANDELIC ACID; (±)-m-Methoxymandelic acid; 2-hydroxy-2-(3-methoxyphenyl)acetic acid; DL-3-甲氧基-α-羟基苯乙酸; (±)-间甲氧基扁桃酸

Database IDs

• CAS Number: 21150-12-9
• EC Number: 244-243-2
• MDL Number: MFCD00004229
• PubChem SID: 162095277; 24896746
• PubChem CID: 89441

CALCULATED PROPERTIES

• Acid pKa: 3.4286485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3219899
• LogD (pH = 7.4): -2.6573303
• Log P: 0.73816437
• Molar Refractivity: 45.167 cm^3
• Polarizability: 17.709042 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.421

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%