2-(2-chlorophenyl)azepane

• ChemBase ID: 37926
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: c1(C2NCCCCC2)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C1CCCCCN1
• InChI: InChI=1S/C12H16ClN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2
• InChIKey: GSPTWJCZHYXZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)azepane
• IUPAC Traditional name: 2-(2-chlorophenyl)azepane
• Synonyms: 2-(2-Chlorophenyl)azepane

Database IDs

• CAS Number: 887360-60-3
• MDL Number: MFCD07357623
• PubChem SID: 161001233
• PubChem CID: 17389775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.37365413
• LogD (pH = 7.4): 1.6825764
• Log P: 3.4903412
• Molar Refractivity: 60.524 cm^3
• Polarizability: 24.04329 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false