4-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzene-1-sulfonic acid

• ChemBase ID: 295454
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: CCN(CC)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)CC
• InChI: InChI=1S/C16H19N3O3S/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22/h5-12H,3-4H2,1-2H3,(H,20,21,22)
• InChIKey: OORQUAGUOJMPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzene-1-sulfonic acid
• IUPAC Traditional name: 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzenesulfonic acid
• Synonyms: Ethyl Orange; 乙基橙

Database IDs

• CAS Number: 13545-67-0
• EC Number: 236-916-4
• MDL Number: MFCD00007503
• PubChem SID: 180680985
• PubChem CID: 83571

CALCULATED PROPERTIES

• Acid pKa: -2.8674273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4240274
• LogD (pH = 7.4): 2.0148263
• Log P: 3.334122
• Molar Refractivity: 94.9253 cm^3
• Polarizability: 34.652122 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%