N-tert-butylformamide

• ChemBase ID: 150265
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: CC(C)(C)NC=O
• Canonical SMILES: O=CNC(C)(C)C
• InChI: InChI=1S/C5H11NO/c1-5(2,3)6-4-7/h4H,1-3H3,(H,6,7)
• InChIKey: SDLAKRCBYGZJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylformamide
• IUPAC Traditional name: N-tert-butylformamide
• Synonyms: N-tert-Butylformamide; N-叔丁基甲酰胺

Database IDs

• CAS Number: 2425-74-3
• EC Number: 219-369-6
• MDL Number: MFCD00003277
• Beilstein Number: 1738869
• PubChem SID: 162244426; 24847331
• PubChem CID: 17045

CALCULATED PROPERTIES

• Acid pKa: 16.56116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19864798
• LogD (pH = 7.4): 0.19864866
• Log P: 0.19864868
• Molar Refractivity: 28.6777 cm^3
• Polarizability: 11.1500025 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 202 °C(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 0.903 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.)

Safety Information

• RTECS: LQ1450000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: HCONHC(CH3)3

DETAILS

Sigma Aldrich - 117471

Packaging
25 g in glass bottle