2-bromooctane

• ChemBase ID: 294232
• Molecular Formular: C8H17Br
• Molecular Mass: 193.12458
• Monoisotopic Mass: 192.05136254
• SMILES: CC(Br)CCCCCC
• Canonical SMILES: CCCCCCC(Br)C
• InChI: InChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
• InChIKey: FTJHYGJLHCGQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromooctane
• IUPAC Traditional name: sec-octyl bromide
• Synonyms: 2-Bromooctane

Database IDs

• CAS Number: 557-35-7
• MDL Number: MFCD00040823
• PubChem SID: 180679763
• PubChem CID: 79046

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0956903
• LogD (pH = 7.4): 4.0956903
• Log P: 4.0956903
• Molar Refractivity: 46.3912 cm^3
• Polarizability: 18.0948 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%