(7-chloroheptyl)benzene

• ChemBase ID: 302114
• Molecular Formular: C13H19Cl
• Molecular Mass: 210.74296
• Monoisotopic Mass: 210.11752829
• SMILES: c1ccc(cc1)CCCCCCCCl
• Canonical SMILES: ClCCCCCCCc1ccccc1
• InChI: InChI=1S/C13H19Cl/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2
• InChIKey: PNUBJDFTMKBZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-chloroheptyl)benzene
• IUPAC Traditional name: (7-chloroheptyl)benzene
• Synonyms: 7-Phenyl-n-heptyl chloride; 1-Chloro-7-phenylheptane; 1-氯-7-苯基庚烷

Database IDs

• CAS Number: 71434-47-4
• MDL Number: MFCD00039392
• Beilstein Number: 2209292

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0719924
• LogD (pH = 7.4): 5.0719924
• Log P: 5.0719924
• Molar Refractivity: 63.6849 cm^3
• Polarizability: 24.975174 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/0.3mm
• Refractive Index: 1.5050

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%