(4S)-4-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 151672
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C[C@H](c1ccccc1)N1[C@@H](COC1=O)CCl
• Canonical SMILES: ClC[C@@H]1COC(=O)N1[C@@H](c1ccccc1)C
• InChI: InChI=1S/C12H14ClNO2/c1-9(10-5-3-2-4-6-10)14-11(7-13)8-16-12(14)15/h2-6,9,11H,7-8H2,1H3/t9-,11-/m1/s1
• InChIKey: RDJVMESMFKYWJT-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-(Chloromethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone; (5R)-5-(氯甲基)-3-[(1R)-1-苯乙基]-2-噁唑烷酮

Database IDs

• CAS Number: 444814-24-8
• MDL Number: MFCD03701615
• PubChem SID: 24880579; 162245822
• PubChem CID: 728614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.730135
• LogD (pH = 7.4): 2.730135
• Log P: 2.730135
• Molar Refractivity: 61.9588 cm^3
• Polarizability: 24.386333 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C12H14ClNO2

DETAILS

Sigma Aldrich - 570605

Packaging
1 g in glass bottle