1-(4-bromophenyl)nonan-1-one

• ChemBase ID: 296089
• Molecular Formular: C15H21BrO
• Molecular Mass: 297.23064
• Monoisotopic Mass: 296.07757729
• SMILES: CCCCCCCCC(=O)c1ccc(cc1)Br
• Canonical SMILES: CCCCCCCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H21BrO/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12H,2-8H2,1H3
• InChIKey: JIVVSHXGCFTTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)nonan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)nonan-1-one
• Synonyms: (4-Nonanoyl)bromobenzene; 4'-Bromononanophenone; 4'-溴壬酰苯

Database IDs

• CAS Number: 126334-26-7
• MDL Number: MFCD09953463
• PubChem SID: 180681620
• PubChem CID: 23117403

CALCULATED PROPERTIES

• Acid pKa: 17.109827
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.667594
• LogD (pH = 7.4): 5.667594
• Log P: 5.667594
• Molar Refractivity: 76.3165 cm^3
• Polarizability: 29.635525 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65-69°C
• Boiling Point: 138-140°C/0.1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%