2,5-dichloro-4-hydrazinylbenzene-1-sulfonic acid

• ChemBase ID: 110163
• Molecular Formular: C6H6Cl2N2O3S
• Molecular Mass: 257.09444
• Monoisotopic Mass: 255.94761842
• SMILES: NNc1cc(Cl)c(cc1Cl)S(=O)(=O)O
• Canonical SMILES: NNc1cc(Cl)c(cc1Cl)S(=O)(=O)O
• InChI: InChI=1S/C6H6Cl2N2O3S/c7-3-2-6(14(11,12)13)4(8)1-5(3)10-9/h1-2,10H,9H2,(H,11,12,13)
• InChIKey: TVSCIUWLNZAPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-hydrazinylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2,5-dichloro-4-hydrazinylbenzenesulfonic acid
• Synonyms: 2,5-DICHLOROPHENYLHYDRAZINE-4-SULFONIC ACID TECHNICAL GRADE

Database IDs

• CAS Number: 118-89-8
• PubChem SID: 162096371
• PubChem CID: 67055

CALCULATED PROPERTIES

• Acid pKa: -3.2021458
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0075644823
• LogD (pH = 7.4): -0.6010586
• Log P: 0.6324668
• Molar Refractivity: 55.9968 cm^3
• Polarizability: 21.521608 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05213966

MP Biomedicals Rare Chemical collection