(8-chlorooctyl)benzene

• ChemBase ID: 302127
• Molecular Formular: C14H21Cl
• Molecular Mass: 224.76954
• Monoisotopic Mass: 224.13317835
• SMILES: c1ccc(cc1)CCCCCCCCCl
• Canonical SMILES: ClCCCCCCCCc1ccccc1
• InChI: InChI=1S/C14H21Cl/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2
• InChIKey: GVDYDOFBAKCSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-chlorooctyl)benzene
• IUPAC Traditional name: (8-chlorooctyl)benzene
• Synonyms: 8-Phenyl-n-octyl chloride; 1-Chloro-8-phenyloctane; 1-氯-8-苯基辛烷

Database IDs

• CAS Number: 61440-32-2
• EC Number: 000-000-0
• MDL Number: MFCD00039394
• Beilstein Number: 6289454

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.516561
• LogD (pH = 7.4): 5.516561
• Log P: 5.516561
• Molar Refractivity: 68.2859 cm^3
• Polarizability: 26.82106 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/0.4mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5040

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%