(1R,2S)-1-phenylpropane-1,2-diol

• ChemBase ID: 306382
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1cccc(c1)[C@H]([C@H](C)O)O
• Canonical SMILES: O[C@H](c1ccccc1)[C@@H](O)C
• InChI: InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9-/m0/s1
• InChIKey: MZQZXSHFWDHNOW-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-phenylpropane-1,2-diol
• IUPAC Traditional name: (1R,2S)-1-phenylpropane-1,2-diol
• Synonyms: erythro-1-Phenylpropane-1,2-diol

Database IDs

• CAS Number: 40421-52-1

CALCULATED PROPERTIES

• Acid pKa: 13.450895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9921361
• LogD (pH = 7.4): 0.99213576
• Log P: 0.9921361
• Molar Refractivity: 43.2552 cm^3
• Polarizability: 17.083378 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder