3-bromooctane

• ChemBase ID: 107441
• Molecular Formular: C8H17Br
• Molecular Mass: 193.12458
• Monoisotopic Mass: 192.05136254
• SMILES: CCCCCC(Br)CC
• Canonical SMILES: CCCCCC(CC)Br
• InChI: InChI=1S/C8H17Br/c1-3-5-6-7-8(9)4-2/h8H,3-7H2,1-2H3
• InChIKey: OELHQHILWOIUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromooctane
• IUPAC Traditional name: 3-bromooctane
• Synonyms: 3-BROMOOCTANE

Database IDs

• CAS Number: 999-64-4
• EC Number: 213-664-3
• PubChem SID: 162093753
• PubChem CID: 79138

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: 18.094936 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203750

MP Biomedicals Rare Chemical collection