5-(chloromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 122861
• Molecular Formular: C4H6ClNO2
• Molecular Mass: 135.54894
• Monoisotopic Mass: 135.00870612
• SMILES: C1(=O)NCC(O1)CCl
• Canonical SMILES: ClCC1CNC(=O)O1
• InChI: InChI=1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)
• InChIKey: FNOZCEQRXKPZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(chloromethyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(Chloromethyl)-1,3-oxazolidin-2-one; NSC 111158; 5-Chloromethyl-2-oxazolidinone; 5-(chloromethyl)oxazolidin-2-one; 5-Chloromethyl-2-oxazolidinone; 5-氯甲基-2-噁唑烷酮

Database IDs

• CAS Number: 22625-57-6
• EC Number: 245-137-9
• MDL Number: MFCD00005269
• PubChem SID: 162217214; 24848214
• PubChem CID: 90815

CALCULATED PROPERTIES

• Acid pKa: 11.550613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3654105
• LogD (pH = 7.4): 0.36538365
• Log P: 0.36541083
• Molar Refractivity: 28.0307 cm^3
• Polarizability: 11.281804 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 102-104 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6ClNO2

DETAILS

Sigma Aldrich - 135658

Packaging
5 g in glass bottle