3-(3-aminobenzenesulfonyl)aniline

• ChemBase ID: 120333
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: S(=O)(=O)(c1cc(N)ccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
• InChIKey: LJGHYPLBDBRCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminobenzenesulfonyl)aniline
• IUPAC Traditional name: benzenamine, 3,3'-sulfonylbis-
• Synonyms: 3,3'-sulfonyldianiline; 3-Aminophenyl sulfone; Bis(3-aminophenyl) sulfone; 3,3'-Diaminodiphenyl sulfone; 3-[(3-aminophenyl)sulfonyl]aniline; 3,3′-Sulfonyldianiline; 3-Aminophenyl sulfone; 3,3'-二氨基二苯基砜; 3,3′-磺酰基双苯胺; 3-氨基苯砜

Database IDs

• CAS Number: 599-61-1
• EC Number: 209-967-5
• MDL Number: MFCD00007792
• Beilstein Number: 2215938
• PubChem SID: 162214686; 24891239
• PubChem CID: 11741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.269606
• LogD (pH = 7.4): 1.2702208
• Log P: 1.2702285
• Molar Refractivity: 68.991 cm^3
• Polarizability: 26.664139 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173 °C(lit.); 171 - 173°C; 171-174°C
• Hydrophobicity(logP): 0.886

Safety Information

• RTECS: BY8800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H303; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; null%
• Linear Formula: (H2NC6H4)2SO2

DETAILS

Sigma Aldrich - A74602

Packaging
25 g in glass bottle