1-(2-bromophenyl)propan-1-one

• ChemBase ID: 238519
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(C(=O)CC)c(Br)cccc1
• Canonical SMILES: CCC(=O)c1ccccc1Br
• InChI: InChI=1S/C9H9BrO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: SFCCOHHWKRVDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)propan-1-one
• IUPAC Traditional name: 1-(2-bromophenyl)propan-1-one
• Synonyms: 1-(2-bromophenyl)propan-1-one

Database IDs

• MDL Number: MFCD10698693
• PubChem SID: 164294429
• PubChem CID: 6454392

CALCULATED PROPERTIES

• Acid pKa: 16.275625
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.000182
• LogD (pH = 7.4): 3.000182
• Log P: 3.000182
• Molar Refractivity: 48.7105 cm^3
• Polarizability: 18.678087 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%