tert-butyl N-(2-oxooxolan-3-yl)carbamate

• ChemBase ID: 139877
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: CC(C)(C)OC(=O)NC1CCOC1=O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCOC1=O
• InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)
• InChIKey: IMWMFJMYEKHYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxooxolan-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxooxolan-3-yl)carbamate
• Synonyms: tert-Butyl (tetrahydro-2-oxo-3-furanyl)carbamate; (四氢-2-氧-3-呋喃基)氨基甲酸叔丁酯

Database IDs

• CAS Number: 132957-40-5
• MDL Number: MFCD00799499
• PubChem SID: 24870380; 162234124
• PubChem CID: 3297380

CALCULATED PROPERTIES

• Acid pKa: 13.264083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.590907
• LogD (pH = 7.4): 0.59090644
• Log P: 0.590907
• Molar Refractivity: 48.2872 cm^3
• Polarizability: 19.348028 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H15NO4

DETAILS

Sigma Aldrich - 467049

Packaging
1, 5 g in glass bottle