3-phenyloxirane-2-carboxylic acid

• ChemBase ID: 176567
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(O)C1C(O1)c1ccccc1
• Canonical SMILES: OC(=O)C1OC1c1ccccc1
• InChI: InChI=1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)
• InChIKey: HALONVPKHYIEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyloxirane-2-carboxylic acid
• IUPAC Traditional name: 3-phenyloxirane-2-carboxylic acid
• Synonyms: (2R,3S)-rel-3-Phenyl-oxiranecarboxylic Acid; trans-3-Phenyloxirane-2-carboxylic Acid; trans-3-Phenyl-glycidic Acid

Database IDs

• CAS Number: 1566-68-3
• PubChem SID: 164232477
• PubChem CID: 415606

CALCULATED PROPERTIES

• Acid pKa: 3.7036662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36806056
• LogD (pH = 7.4): -1.8767884
• Log P: 1.4272043
• Molar Refractivity: 41.1562 cm^3
• Polarizability: 16.347925 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ether; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer