2-(3-bromophenoxy)propanehydrazide

• ChemBase ID: 232804
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: C(=O)(C(Oc1cc(Br)ccc1)C)NN
• Canonical SMILES: NNC(=O)C(Oc1cccc(c1)Br)C
• InChI: InChI=1S/C9H11BrN2O2/c1-6(9(13)12-11)14-8-4-2-3-7(10)5-8/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: BIJXUYQEKVXPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)propanehydrazide
• IUPAC Traditional name: 2-(3-bromophenoxy)propanehydrazide
• Synonyms: 2-(3-bromophenoxy)propanohydrazide

Database IDs

• MDL Number: MFCD01930246
• PubChem SID: 164288714
• PubChem CID: 3691173

CALCULATED PROPERTIES

• Acid pKa: 11.308816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5262573
• LogD (pH = 7.4): 1.5275903
• Log P: 1.5276564
• Molar Refractivity: 57.0288 cm^3
• Polarizability: 22.045494 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%