(2R)-2-hydroxy-2-(4-methylphenyl)acetic acid

• ChemBase ID: 143048
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: Cc1ccc(cc1)[C@H](C(=O)O)O
• Canonical SMILES: O[C@H](c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m1/s1
• InChIKey: SFGURAWGCAPHON-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: (R)-hydroxy(4-methylphenyl)acetic acid
• Synonyms: (R)-alpha-Hydroxy(4-methylphenyl)acetic acid; (R)-(-)-4-Methylmandelic acid, ChiPros; 4-Methyl-D-mandelic acid; (R)-4-Methylmandelic acid; (R)-(-)-4-甲基扁桃酸,ChiPros±; 4-甲基-D-扁桃酸; (R)-(-)-4-甲基扁桃酸

Database IDs

• CAS Number: 31284-89-6
• MDL Number: MFCD00798433
• Beilstein Number: 3198865
• PubChem SID: 162237271
• PubChem CID: 12458823

CALCULATED PROPERTIES

• Acid pKa: 3.9083066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18843271
• LogD (pH = 7.4): -1.8000231
• Log P: 1.409257
• Molar Refractivity: 43.745 cm^3
• Polarizability: 16.918562 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C
• Optical Rotation: -154 (c=1 in methanol)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41; 41
• Safety Statements: 26-37/39; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H318; H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: ≥97.5% (GC); 98%; 98%, ee 97+%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥97.5%
• Empirical Formula (Hill Notation): C9H10O3

DETAILS

Sigma Aldrich - 726990

Packaging
25 g in poly bottle
5 g in poly tube
Legal Information
ChiPros is a registered trademark of BASF SE