phenyl 2-aminobenzene-1-sulfonate

• ChemBase ID: 145367
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1ccc(cc1)OS(=O)(=O)c1ccccc1N
• Canonical SMILES: Nc1ccccc1S(=O)(=O)Oc1ccccc1
• InChI: InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: DELFPZLNAZAZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-aminobenzene-1-sulfonate
• IUPAC Traditional name: phenyl 2-aminobenzenesulfonate
• Synonyms: 2-Aminobenzenesulfonic acid phenyl ester; Phenyl-2-aminobenzenesulfonate; 邻氨基苯磺酸苯酯; 2-氨基苯磺酸苯酯

Database IDs

• CAS Number: 68227-69-0
• EC Number: 269-381-0
• MDL Number: MFCD03093960
• PubChem SID: 162239573; 24878410
• PubChem CID: 109844

CALCULATED PROPERTIES

• Acid pKa: 16.785206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3611376
• LogD (pH = 7.4): 2.3611457
• Log P: 2.3611457
• Molar Refractivity: 65.6408 cm^3
• Polarizability: 25.86655 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5OS(O)2C6H4NH2

DETAILS

Sigma Aldrich - 539597

Packaging
5, 25 g in glass bottle