tert-butyl N-(prop-2-yn-1-yl)carbamate

• ChemBase ID: 64193
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(=O)(OC(C)(C)C)NCC#C
• Canonical SMILES: C#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H13NO2/c1-5-6-9-7(10)11-8(2,3)4/h1H,6H2,2-4H3,(H,9,10)
• InChIKey: DSPYCWLYGXGJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(prop-2-yn-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(prop-2-yn-1-yl)carbamate
• Synonyms: tert-butyl N-(prop-2-yn-1-yl)carbamate; N-Boc-Propargylamine; N-(tert-Butoxycarbonyl)propargylamine; N-Boc-propargylamine; N-Boc-氨基丙炔

Database IDs

• CAS Number: 92136-39-5
• MDL Number: MFCD07367245
• PubChem SID: 162029932
• PubChem CID: 11073648

CALCULATED PROPERTIES

• Acid pKa: 13.900873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0947216
• LogD (pH = 7.4): 1.0947214
• Log P: 1.0947216
• Molar Refractivity: 42.372 cm^3
• Polarizability: 16.283527 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C; 40-44 °C
• Flash Point: 199.4 °F; 93 °C
• Hydrophobicity(logP): 1.679

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

Sigma Aldrich - 687146

Packaging
5 g in glass bottle