4-(diethylamino)benzonitrile

• ChemBase ID: 109899
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: CCN(CC)c1ccc(cc1)C#N
• Canonical SMILES: CCN(c1ccc(cc1)C#N)CC
• InChI: InChI=1S/C11H14N2/c1-3-13(4-2)11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3
• InChIKey: KMLGFOAKCYHXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)benzonitrile
• IUPAC Traditional name: 4-(diethylamino)benzonitrile
• Synonyms: 4-Diethylaminobenzonitrile; p-DIETHYLAMINOBENZONITRILE; 4-二乙基氨基苯甲腈

Database IDs

• CAS Number: 2873-90-7
• EC Number: 220-712-7
• MDL Number: MFCD00019754
• Beilstein Number: 973913
• PubChem SID: 162095293
• PubChem CID: 76134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6492472
• LogD (pH = 7.4): 2.6509798
• Log P: 2.6510017
• Molar Refractivity: 55.7054 cm^3
• Polarizability: 20.67991 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05212942

MP Biomedicals Rare Chemical collection