2-chloro-4-(piperidin-3-yloxy)benzonitrile

• ChemBase ID: 297689
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1cc(c(cc1OC1CCCNC1)Cl)C#N
• Canonical SMILES: N#Cc1ccc(cc1Cl)OC1CCCNC1
• InChI: InChI=1S/C12H13ClN2O/c13-12-6-10(4-3-9(12)7-14)16-11-2-1-5-15-8-11/h3-4,6,11,15H,1-2,5,8H2
• InChIKey: GPGZXKBRTANYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(piperidin-3-yloxy)benzonitrile
• IUPAC Traditional name: 2-chloro-4-(piperidin-3-yloxy)benzonitrile
• Synonyms: 2-Chloro-4-(3-piperidinyloxy)benzonitrile; 2-氯-4-(-3-哌啶氧基)苯甲腈

Database IDs

• CAS Number: 902836-92-4
• MDL Number: MFCD08061078
• PubChem SID: 180683220
• PubChem CID: 24212029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7867106
• LogD (pH = 7.4): 0.35454744
• Log P: 2.3768766
• Molar Refractivity: 62.9832 cm^3
• Polarizability: 24.730532 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
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%