tert-butyl N-(oxiran-2-ylmethyl)carbamate

• ChemBase ID: 139634
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CC(C)(C)OC(=O)NCC1CO1
• Canonical SMILES: O=C(OC(C)(C)C)NCC1OC1
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)
• InChIKey: ZBBGKXNNTNBRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(oxiran-2-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(oxiran-2-ylmethyl)carbamate
• Synonyms: tert-butyl oxiran-2-ylmethylcarbamate; tert-Butyl N-(2-oxiranylmethyl)carbamate; N-(2-环氧乙烷甲基)氨基甲酸叔丁酯

Database IDs

• CAS Number: 115198-80-6
• MDL Number: MFCD05664375
• PubChem SID: 162233882; 24882329
• PubChem CID: 11062891

CALCULATED PROPERTIES

• Acid pKa: 14.5376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7079051
• LogD (pH = 7.4): 0.7079051
• Log P: 0.7079051
• Molar Refractivity: 43.5365 cm^3
• Polarizability: 17.38404 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.041 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4500(lit.)
• Hydrophobicity(logP): 0.917

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H15NO3

DETAILS

Sigma Aldrich - 630667

Packaging
1 g in glass bottle