3-bromo-4-methoxybenzohydrazide

• ChemBase ID: 21631
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: C(=O)(c1cc(c(cc1)OC)Br)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H9BrN2O2/c1-13-7-3-2-5(4-6(7)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: JMNOKSFPVQAECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzohydrazide
• IUPAC Traditional name: 3-bromo-4-methoxybenzohydrazide
• Synonyms: 3-Bromo-4-methoxybenzohydrazide

Database IDs

• CAS Number: 181136-33-4
• MDL Number: MFCD02188626
• PubChem SID: 160984938
• PubChem CID: 969307

CALCULATED PROPERTIES

• Acid pKa: 14.191781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1375797
• LogD (pH = 7.4): 1.1384802
• Log P: 1.1384917
• Molar Refractivity: 53.7065 cm^3
• Polarizability: 20.048141 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.168

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%