N-[4-(diethylamino)phenyl]formamide

• ChemBase ID: 139529
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: CCN(CC)c1ccc(cc1)NC=O
• Canonical SMILES: O=CNc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C11H16N2O/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-14/h5-9H,3-4H2,1-2H3,(H,12,14)
• InChIKey: FRIUPZLEURZKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(diethylamino)phenyl]formamide
• IUPAC Traditional name: N-[4-(diethylamino)phenyl]formamide
• Synonyms: N-(4-Diethylaminophenyl)formamide; N-(4-二乙胺基苯基)甲酰胺

Database IDs

• CAS Number: 5235-68-7
• MDL Number: MFCD06798057
• PubChem SID: 24881439; 162233777
• PubChem CID: 351497

CALCULATED PROPERTIES

• Acid pKa: 17.26404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6876442
• LogD (pH = 7.4): 1.9785972
• Log P: 1.9839172
• Molar Refractivity: 60.3563 cm^3
• Polarizability: 21.869684 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16N2O

DETAILS

Sigma Aldrich - 593362

Packaging
1 g in glass bottle