4-[(4-aminophenyl)disulfanyl]aniline

• ChemBase ID: 110324
• Molecular Formular: C12H12N2S2
• Molecular Mass: 248.36708
• Monoisotopic Mass: 248.04419039
• SMILES: Nc1ccc(SSc2ccc(N)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)SSc1ccc(cc1)N
• InChI: InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
• InChIKey: MERLDGDYUMSLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)disulfanyl]aniline
• IUPAC Traditional name: 4-[(4-aminophenyl)disulfanyl]aniline
• Synonyms: 4,4′-Dithiodianiline; 4-Aminophenyl disulfide; p-AMINOPHENYL DISULFIDE; 4,4'-二硫代二苯胺; 4,4'-二氨基二苯二硫

Database IDs

• CAS Number: 722-27-0
• EC Number: 211-961-2
• MDL Number: MFCD00007882
• PubChem SID: 162095940; 24862976
• PubChem CID: 12875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.892153
• LogD (pH = 7.4): 2.915589
• Log P: 2.915893
• Molar Refractivity: 71.861 cm^3
• Polarizability: 28.31939 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78 °C(lit.)

Safety Information

• RTECS: BX9580000
• 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: 98%
• Linear Formula: (H2NC6H4S-)2

DETAILS

MP Biomedicals - 05214552

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 369462

Packaging
5, 25 g in glass bottle