(6-chlorohexyl)benzene

• ChemBase ID: 176581
• Molecular Formular: C12H17Cl
• Molecular Mass: 196.71638
• Monoisotopic Mass: 196.10187822
• SMILES: c1ccccc1CCCCCCCl
• Canonical SMILES: ClCCCCCCc1ccccc1
• InChI: InChI=1S/C12H17Cl/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
• InChIKey: RCVNHNOEUMFFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chlorohexyl)benzene
• IUPAC Traditional name: (6-chlorohexyl)benzene
• Synonyms: 1-Chloro-6-phenylhexane; 6-Phenylhexylchloride; 6-Phenyl-n-hexyl chloride; 1-Chloro-6-phenylhexane; 1-氯-6-苯基己烷

Database IDs

• CAS Number: 56644-06-5; 71434-68-9
• MDL Number: MFCD00013698
• Beilstein Number: 2088276
• PubChem SID: 164232491
• PubChem CID: 522411

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.627424
• LogD (pH = 7.4): 4.627424
• Log P: 4.627424
• Molar Refractivity: 59.0839 cm^3
• Polarizability: 23.129465 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil
• Boiling Point: 88-91°C/0.4mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5105

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%