1-(3-bromophenyl)-3,3-dimethylazetidin-2-one

• ChemBase ID: 40485
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(C(=O)C(C1)(C)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1CC(C1=O)(C)C
• InChI: InChI=1S/C11H12BrNO/c1-11(2)7-13(10(11)14)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3
• InChIKey: ZOVGIJCGWKYQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-3,3-dimethylazetidin-2-one
• IUPAC Traditional name: 1-(3-bromophenyl)-3,3-dimethylazetidin-2-one
• Synonyms: 1-(3-Bromophenyl)-3,3-dimethyl-2-azetanone

Database IDs

• MDL Number: MFCD00793408
• PubChem SID: 162045248
• PubChem CID: 1489734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.881117
• LogD (pH = 7.4): 2.881117
• Log P: 2.881117
• Molar Refractivity: 58.8755 cm^3
• Polarizability: 22.782566 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%