2-(3-bromophenoxy)propanamide

• ChemBase ID: 28252
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(C(Oc1cc(Br)ccc1)C)N
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)Br)C
• InChI: InChI=1S/C9H10BrNO2/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H2,11,12)
• InChIKey: VKSQANBMBJUCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)propanamide
• IUPAC Traditional name: 2-(3-bromophenoxy)propanamide
• Synonyms: 2-(3-Bromophenoxy)propanamide

Database IDs

• CAS Number: 915923-02-3
• MDL Number: MFCD08569898
• PubChem SID: 160991559
• PubChem CID: 17126932

CALCULATED PROPERTIES

• Acid pKa: 14.44997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8241321
• LogD (pH = 7.4): 1.8241322
• Log P: 1.8241321
• Molar Refractivity: 52.5447 cm^3
• Polarizability: 20.611845 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false