[(2S,3S)-3-phenyloxiran-2-yl]methanol

• ChemBase ID: 148045
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc(cc1)[C@H]1[C@@H](O1)CO
• Canonical SMILES: OC[C@@H]1O[C@H]1c1ccccc1
• InChI: InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1
• InChIKey: PVALSANGMFRTQM-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S)-3-phenyloxiran-2-yl]methanol
• IUPAC Traditional name: [(2S,3S)-3-phenyloxiran-2-yl]methanol
• Synonyms: (2S,3S)-3-Phenylglycidol; (2S,3S)-trans-3-Phenyloxirane-2-methanol; (2S,3S)-(-)-3-Phenylglycidol; (2S,3S)-trans-3-Phenyloxirane-2-methanol; (2S,3S)-3-苯基缩水甘油; (2S,3S)-反式-3-苯基环氧乙烷-2-甲醇; (2S,3S)-(-)-3-苯基缩水甘油; 苯基甘油醇醇

Database IDs

• CAS Number: 104196-23-8
• MDL Number: MFCD00064493
• Beilstein Number: 3649607
• PubChem SID: 162242224; 24858096
• PubChem CID: 149229

CALCULATED PROPERTIES

• Acid pKa: 14.579991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1069298
• LogD (pH = 7.4): 1.1069297
• Log P: 1.1069298
• Molar Refractivity: 41.2888 cm^3
• Polarizability: 16.427317 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.); 52-55 °C
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]20/D -49±2°, c = 1.3% in chloroform; [α]20/D -49°, c = 2 in chloroform

Safety Information

• RTECS: RR0511130
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, HPLC); 97%
• Grade: puriss.
• Empirical Formula (Hill Notation): C9H10O2

DETAILS

Sigma Aldrich - 300489

Packaging
1, 5 g in glass bottle