2-chloro-4-(piperidin-4-yloxy)benzonitrile

• ChemBase ID: 297594
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1cc(c(cc1OC1CCNCC1)Cl)C#N
• Canonical SMILES: N#Cc1ccc(cc1Cl)OC1CCNCC1
• InChI: InChI=1S/C12H13ClN2O/c13-12-7-11(2-1-9(12)8-14)16-10-3-5-15-6-4-10/h1-2,7,10,15H,3-6H2
• InChIKey: AZTMLAAAPWXHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(piperidin-4-yloxy)benzonitrile
• IUPAC Traditional name: 2-chloro-4-(piperidin-4-yloxy)benzonitrile
• Synonyms: 2-Chloro-4-(4-piperidinyloxy)benzonitrile; 2-氯-4-(-4-哌啶氧基)苯甲腈

Database IDs

• CAS Number: 796600-10-7
• MDL Number: MFCD08060977
• PubChem SID: 180683125
• PubChem CID: 17986291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2879251
• LogD (pH = 7.4): -0.4436065
• Log P: 1.9194736
• Molar Refractivity: 63.204 cm^3
• Polarizability: 24.730581 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%