7-bromoheptanal

• ChemBase ID: 797833
• Molecular Formular: C7H13BrO
• Molecular Mass: 193.08152
• Monoisotopic Mass: 192.01497704
• SMILES: C(=O)CCCCCCBr
• Canonical SMILES: BrCCCCCCC=O
• InChI: InChI=1S/C7H13BrO/c8-6-4-2-1-3-5-7-9/h7H,1-6H2
• InChIKey: UXHBEJHWPUSRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoheptanal
• IUPAC Traditional name: 7-bromoheptanal
• Synonyms: 7-Bromo-heptanal

Database IDs

• CAS Number: 54005-84-4

CALCULATED PROPERTIES

• Acid pKa: 17.78516
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.200257
• LogD (pH = 7.4): 2.200257
• Log P: 2.200257
• Molar Refractivity: 42.7124 cm^3
• Polarizability: 16.437796 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%