4-(4-bromophenyl)cyclohexane-1-carbaldehyde

• ChemBase ID: 811873
• Molecular Formular: C13H15BrO
• Molecular Mass: 267.1616
• Monoisotopic Mass: 266.0306271
• SMILES: C1(CCC(CC1)c1ccc(cc1)Br)C=O
• Canonical SMILES: O=CC1CCC(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H15BrO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h5-11H,1-4H2
• InChIKey: ACGCXIANOSUGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)cyclohexane-1-carbaldehyde
• IUPAC Traditional name: 4-(4-bromophenyl)cyclohexane-1-carbaldehyde
• Synonyms: 4-(4-BROMOPHENYL)-CYCLOHEXANECARBOXALDEHYDE

Database IDs

• CAS Number: 140922-86-7

CALCULATED PROPERTIES

• Acid pKa: 18.577375
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9211159
• LogD (pH = 7.4): 3.9211159
• Log P: 3.9211159
• Molar Refractivity: 65.1869 cm^3
• Polarizability: 25.206678 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%