5-bromo-2-hydroxybenzohydrazide

• ChemBase ID: 27139
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(C(=O)NN)c(ccc(c1)Br)O
• Canonical SMILES: NNC(=O)c1cc(Br)ccc1O
• InChI: InChI=1S/C7H7BrN2O2/c8-4-1-2-6(11)5(3-4)7(12)10-9/h1-3,11H,9H2,(H,10,12)
• InChIKey: GIKWQFLVYMVLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxybenzohydrazide
• IUPAC Traditional name: 5-bromo-2-hydroxybenzohydrazide
• Synonyms: 5-Bromo-2-hydroxybenzohydrazide

Database IDs

• CAS Number: 39635-10-4
• MDL Number: MFCD00017567
• PubChem SID: 160990446
• PubChem CID: 349954

CALCULATED PROPERTIES

• Acid pKa: 7.6805954
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.639389
• LogD (pH = 7.4): 1.461265
• Log P: 1.6425977
• Molar Refractivity: 49.2242 cm^3
• Polarizability: 18.181671 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%