3-methyl-1,3-oxazolidin-2-one

• ChemBase ID: 149019
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: CN1CCOC1=O
• Canonical SMILES: O=C1OCCN1C
• InChI: InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3
• InChIKey: VWIIJDNADIEEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 2-oxazolidinone, 3-methyl-
• Synonyms: 3-Methyl-1,3-oxazolidin-2-one; 3-Methyl-2-oxazolidinone; 3-methyl-2-oxazolidone; 3-methyl-2-oxazolidinone; 3-甲基-2-噁唑烷酮

Database IDs

• CAS Number: 19836-78-3
• EC Number: 243-361-1
• MDL Number: MFCD00009759
• PubChem SID: 162243188; 24853669
• PubChem CID: 29831

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.13517
• LogD (pH = 7.4): -0.13517
• Log P: -0.13517
• Molar Refractivity: 23.9139 cm^3
• Polarizability: 9.348352 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 °C(lit.)
• Boiling Point: 87-90 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• RTECS: RQ3550000
• German water hazard class: 3

Product Information

• Purity: 98%; 99.5%
• Empirical Formula (Hill Notation): C4H7NO2

DETAILS

Sigma Aldrich - 228001

Packaging
25, 100 g in poly bottle