3-[ethyl(4-formyl-3-methylphenyl)amino]propanenitrile

• ChemBase ID: 147557
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: CCN(CCC#N)c1ccc(c(c1)C)C=O
• Canonical SMILES: N#CCCN(c1ccc(c(c1)C)C=O)CC
• InChI: InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3
• InChIKey: VTXVKMVZEXXUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(4-formyl-3-methylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[ethyl(4-formyl-3-methylphenyl)amino]propanenitrile
• Synonyms: 2-Methyl-N-ethyl-N-(2-cyanoethyl)-4-aminobenzaldehyde; 3-(Ethyl(4-forMyl-3-Methylphenyl)aMino)propanenitrile; 4-(N-乙基-N-氰乙基)氨基-2-甲基苯甲醛

Database IDs

• CAS Number: 119-97-1
• EC Number: 204-362-2
• MDL Number: MFCD02683509
• PubChem SID: 162241745; 24877577
• PubChem CID: 67078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.43567
• LogD (pH = 7.4): 2.43695
• Log P: 2.4369662
• Molar Refractivity: 66.6237 cm^3
• Polarizability: 24.173738 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%; 98%
• Linear Formula: (NCCH2CH2)(C2H5)NC6H3(CH3)CHO

DETAILS

Sigma Aldrich - 528315

Packaging
25 g in glass bottle