5-(diethylsulfamoyl)-2-methoxybenzene-1-diazonium

• ChemBase ID: 132657
• Molecular Formular: C11H16N3O3S+
• Molecular Mass: 270.32804
• Monoisotopic Mass: 270.09123739
• SMILES: CCN(CC)S(=O)(=O)c1ccc(c(c1)[N+]#N)OC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+]#N)OC)CC
• InChI: InChI=1S/C11H16N3O3S/c1-4-14(5-2)18(15,16)9-6-7-11(17-3)10(8-9)13-12/h6-8H,4-5H2,1-3H3/q+1
• InChIKey: QPRGGJBGRUMFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-methoxybenzene-1-diazonium
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-methoxybenzenediazonium
• Synonyms: 5-Diethylaminosulfonyl-2-methoxybenzenediazonium chloride hemi(zinc chloride) salt; Fast Red ITR Salt

Database IDs

• CAS Number: 27580-14-9
• EC Number: 248-543-4
• MDL Number: MFCD00011889
• PubChem SID: 24894763; 162226934
• PubChem CID: 168711
• Color Index Number: 37150

CALCULATED PROPERTIES

• Acid pKa: 14.021336
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4190669
• LogD (pH = 7.4): 1.4190668
• Log P: 1.4190669
• Molar Refractivity: 89.6158 cm^3
• Polarizability: 26.864206 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Grade: practical grade