2-bromo-5-methoxybenzohydrazide

• ChemBase ID: 92120
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: O=C(c1c(ccc(c1)OC)Br)NN
• Canonical SMILES: NNC(=O)c1cc(OC)ccc1Br
• InChI: InChI=1S/C8H9BrN2O2/c1-13-5-2-3-7(9)6(4-5)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: NJRUOTORFKXSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzohydrazide
• IUPAC Traditional name: 2-bromo-5-methoxybenzohydrazide
• Synonyms: 2-bromo-5-methoxybenzene-1-carbohydrazide; 2-bromo-5-methoxybenzohydrazide; 2-Bromo-5-methoxybenzohydrazide; 2-Bromo-5-methoxybenzoic acid hydrazide

Database IDs

• CAS Number: 112584-40-4
• MDL Number: MFCD00117528
• PubChem SID: 162078818
• PubChem CID: 2799896

CALCULATED PROPERTIES

• Acid pKa: 12.690531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.137747
• LogD (pH = 7.4): 1.1384804
• Log P: 1.1384917
• Molar Refractivity: 53.7065 cm^3
• Polarizability: 20.044344 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store Cold

Product Information

• Purity: 95%; 97%