2-(piperidin-1-yl)benzonitrile

• ChemBase ID: 78849
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N1(c2c(cccc2)C#N)CCCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCCCC1
• InChI: InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: MEBVSLLKZSAIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)benzonitrile
• Synonyms: 1-(2-Cyanophenyl)piperidine; 2-(Piperidin-1-yl)benzonitrile; 2-(1-Piperidino)benzonitrile; 2-(1-Piperidinyl)benzonitrile; 2-(1-哌啶基)苯甲腈

Database IDs

• CAS Number: 72752-52-4
• EC Number: 427-330-1
• MDL Number: MFCD00049221
• Beilstein Number: 1243909
• PubChem SID: 162043612
• PubChem CID: 2774355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7873642
• LogD (pH = 7.4): 2.7877471
• Log P: 2.787752
• Molar Refractivity: 58.3502 cm^3
• Polarizability: 21.790403 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45°C; 41-45°C
• Boiling Point: 122-125°C/1mm; 122-125°C/1mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N)
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Pictograms: GHS09
• GHS Hazard statements: H411-H401
• GHS Precautionary statements: P273

Product Information

• Purity: 97%