1-chloro-4-pentylbenzene

• ChemBase ID: 7907
• Molecular Formular: C11H15Cl
• Molecular Mass: 182.6898
• Monoisotopic Mass: 182.08622816
• SMILES: c1c(ccc(c1)Cl)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H15Cl/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
• InChIKey: GPRIKJSAAYMDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-pentylbenzene
• IUPAC Traditional name: 1-chloro-4-pentylbenzene
• Synonyms: 4-Chloropentylbenzene

Database IDs

• CAS Number: 79098-20-7
• MDL Number: MFCD00079740
• PubChem SID: 160971214
• PubChem CID: 2757748

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8689866
• LogD (pH = 7.4): 4.8689866
• Log P: 4.8689866
• Molar Refractivity: 54.308 cm^3
• Polarizability: 21.32759 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134°C/22mm

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%