2-(4-chlorophenyl)azepane

• ChemBase ID: 37948
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: N1C(c2ccc(cc2)Cl)CCCCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCCCN1
• InChI: InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)12-4-2-1-3-9-14-12/h5-8,12,14H,1-4,9H2
• InChIKey: QVSTXCOTKAOQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)azepane
• IUPAC Traditional name: 2-(4-chlorophenyl)azepane
• Synonyms: 2-(4-Chlorophenyl)azepane

Database IDs

• CAS Number: 383129-18-8
• MDL Number: MFCD02663727
• PubChem SID: 161001255
• PubChem CID: 4556740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.277715
• LogD (pH = 7.4): 1.0642359
• Log P: 3.4903412
• Molar Refractivity: 60.524 cm^3
• Polarizability: 24.038214 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.765

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%