3-(2-chloro-5-methylphenoxy)piperidine

• ChemBase ID: 20851
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(OC2CNCCC2)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)OC1CCCNC1)Cl
• InChI: InChI=1S/C12H16ClNO/c1-9-4-5-11(13)12(7-9)15-10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3
• InChIKey: GRLVAJJXUNOVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-methylphenoxy)piperidine
• IUPAC Traditional name: 3-(2-chloro-5-methylphenoxy)piperidine
• Synonyms: 3-(2-Chloro-5-methylphenoxy)piperidine; 3-(2-Chloro-5-methylphenoxy)piperidine; 3-(2-氯-5-甲基苯氧基)哌啶

Database IDs

• CAS Number: 902837-30-3
• MDL Number: MFCD08061103
• PubChem SID: 160984158
• PubChem CID: 24212031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1272331
• LogD (pH = 7.4): 1.0238651
• Log P: 3.0342016
• Molar Refractivity: 62.3028 cm^3
• Polarizability: 24.651905 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%