3-[methyl(phenyl)amino]propanenitrile

• ChemBase ID: 92392
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N(c1ccccc1)(C)CCC#N
• Canonical SMILES: CN(c1ccccc1)CCC#N
• InChI: InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3
• InChIKey: IXXLKTZOCSRXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(phenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[methyl(phenyl)amino]propanenitrile
• Synonyms: 3-(N-Methylanilino)propionitrile; N-(2-Cyanoethyl)-N-methylaniline; N-CYANOETHYL-N-METHYL ANILINE; 3-(N-Methyl-N-phenylamino)propionitrile; N-(2-Cyanoethyl)-N-methylaniline; 3-(Methyl(phenyl)amino)propanenitrile; N-(2-氰乙基)-N-甲基苯胺

Database IDs

• CAS Number: 94-34-8
• EC Number: 202-325-5
• MDL Number: MFCD00019856
• Beilstein Number: 2803416
• PubChem SID: 162079090
• PubChem CID: 66748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8451995
• LogD (pH = 7.4): 1.8541197
• Log P: 1.8542346
• Molar Refractivity: 50.2499 cm^3
• Polarizability: 18.685665 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127°C/4mm; 126°C
• Flash Point: >110°C(230°F)
• Density: 1.050
• Refractive Index: 1.5610

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280H

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 05225616

MP Biomedicals Rare Chemical collection