4-[(4-aminophenyl)sulfanyl]aniline

• ChemBase ID: 34865
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: S(c1ccc(N)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)N
• InChI: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
• InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)sulfanyl]aniline
• IUPAC Traditional name: 4,4'-thiodianiline
• Synonyms: 4-[(4-Aminophenyl)thio]aniline; p,p′-Thiodianiline; Bis(4-aminophenyl) sulfide; 4,4'-Thioaniline; 4,4'-Thiodianiline; BIS(P-AMINOPHENYL)SULFIDE; 4,4′-Thiodianiline; 4,4′-Diaminodiphenyl sulfide; 4,4′-硫化二苯胺; 4,4′-二氨基二苯硫醚

Database IDs

• CAS Number: 139-65-1
• EC Number: 205-370-9
• MDL Number: MFCD00025342
• Beilstein Number: 1875513
• PubChem SID: 24859799; 24869839; 24867296; 160998172
• PubChem CID: 8765
• CHEMBL: 348856
• KEGG ID: C19303
• Wikipedia Title: 4,4'-Thiodianiline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.480936
• LogD (pH = 7.4): 2.5038455
• Log P: 2.5041435
• Molar Refractivity: 68.1429 cm^3
• Polarizability: 25.258972 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown-brown violet powder or needles
• Melting Point: 105-107 °C; 105-107 °C(lit.)
• Boiling Point: 464.8 °C @ 760mmHg
• Flash Point: 234.9 °C
• Density: 1.26 g/cm^3

Safety Information

• Storage Warning: IRRITANT
• RTECS: BY9625000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22-51/53
• Safety Statements: 53-45-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H411
• GHS Precautionary statements: P201-P273-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: analytical standard; analytical standard, for environmental analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: S(C6H4NH2)2

DETAILS

MP Biomedicals - 05207330

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 436372

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 46126

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.