4-bromooctane

• ChemBase ID: 251314
• Molecular Formular: C8H17Br
• Molecular Mass: 193.12458
• Monoisotopic Mass: 192.05136254
• SMILES: BrC(CCC)CCCC
• Canonical SMILES: CCCCC(CCC)Br
• InChI: InChI=1S/C8H17Br/c1-3-5-7-8(9)6-4-2/h8H,3-7H2,1-2H3
• InChIKey: FDODEDHSASFCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromooctane
• IUPAC Traditional name: 4-bromooctane
• Synonyms: 4-bromooctane

Database IDs

• MDL Number: MFCD00017864
• PubChem SID: 164307224
• PubChem CID: 102536

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1736436
• LogD (pH = 7.4): 4.1736436
• Log P: 4.1736436
• Molar Refractivity: 46.3142 cm^3
• Polarizability: 18.094942 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.779

Product Information

• Purity: 95%