4-chlorooctane

• ChemBase ID: 112139
• Molecular Formular: C8H17Cl
• Molecular Mass: 148.67358
• Monoisotopic Mass: 148.10187822
• SMILES: CCCCC(Cl)CCC
• Canonical SMILES: CCCCC(CCC)Cl
• InChI: InChI=1S/C8H17Cl/c1-3-5-7-8(9)6-4-2/h8H,3-7H2,1-2H3
• InChIKey: SRGMFDQMGOZQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorooctane
• IUPAC Traditional name: 4-chlorooctane
• Synonyms: 4-CHLOROOCTANE

Database IDs

• CAS Number: 999-07-5
• EC Number: 213-657-5
• PubChem SID: 162097354
• PubChem CID: 33574

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9881485
• LogD (pH = 7.4): 3.9881485
• Log P: 3.9881485
• Molar Refractivity: 43.3307 cm^3
• Polarizability: 17.279814 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222707

MP Biomedicals Rare Chemical collection