(2S)-3-phenoxypropane-1,2-diol

• ChemBase ID: 101686
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O(C[C@@H](O)CO)c1ccccc1
• Canonical SMILES: OC[C@@H](COc1ccccc1)O
• InChI: InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t8-/m0/s1
• InChIKey: FNQIYTUXOKTMDM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenoxypropane-1,2-diol
• IUPAC Traditional name: (2S)-3-phenoxypropane-1,2-diol
• Synonyms: (S)-3-Phenoxypropane-1,2-diol

Database IDs

• CAS Number: 139165-57-4
• MDL Number: MFCD12198130
• PubChem SID: 162086824
• PubChem CID: 853635

CALCULATED PROPERTIES

• Acid pKa: 13.624308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4951376
• LogD (pH = 7.4): 0.49513733
• Log P: 0.4951376
• Molar Refractivity: 44.776 cm^3
• Polarizability: 17.775051 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%