1-[4-(bromomethyl)phenyl]ethan-1-one

• ChemBase ID: 70699
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C(=O)(C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H9BrO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
• InChIKey: HARITLZHGNEHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(bromomethyl)phenyl]ethanone
• Synonyms: 1-(4-(Bromomethyl)phenyl)ethanone

Database IDs

• CAS Number: 51229-51-7
• MDL Number: MFCD10001463
• PubChem SID: 162036412
• PubChem CID: 583785

CALCULATED PROPERTIES

• Acid pKa: 16.088215
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3036306
• LogD (pH = 7.4): 2.3036306
• Log P: 2.3036306
• Molar Refractivity: 49.3112 cm^3
• Polarizability: 18.582096 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%