4-hydrazinylbenzene-1-sulfonic acid

• ChemBase ID: 78478
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: N(c1ccc(cc1)S(=O)(=O)O)N
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)
• InChIKey: IOMZCWUHFGMSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-hydrazinylbenzenesulfonic acid
• Synonyms: Phenylhydrazine-4-sulfonic acid hydrate; 4-Hydrazinobenzenesulfonic acid hydrate; 4-Hydrazinylbenzenesulfonic acid; 4-Sulphophenylhydrazine; 4-Hydrazinobenzenesulphonic acid; P-HYDRAZINOBENZENE-SULFONIC ACID; 4-肼基苯磺酸水合物

Database IDs

• CAS Number: 98-71-5
• EC Number: 202-694-2
• MDL Number: MFCD00025097
• Beilstein Number: 514779
• Merck Index: 144773
• PubChem SID: 162043245
• PubChem CID: 66825

CALCULATED PROPERTIES

• Acid pKa: -2.297137
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.98712134
• LogD (pH = 7.4): -1.7832499
• Log P: -0.57578176
• Molar Refractivity: 46.3872 cm^3
• Polarizability: 17.551153 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C; ca 286°C dec.

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: DB6900000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05217047

MP Biomedicals Rare Chemical collection