2-[(2-aminophenyl)sulfanyl]aniline

• ChemBase ID: 89176
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: S(c1ccccc1N)c1c(cccc1)N
• Canonical SMILES: Nc1ccccc1Sc1ccccc1N
• InChI: InChI=1S/C12H12N2S/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,13-14H2
• InChIKey: WRRQKFXVKRQPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(2-aminophenyl)sulfanyl]aniline
• Synonyms: 2,2'-Diaminodiphenylsulphide; 2,2′-Thiodianiline; 2,2′-Diaminophenylsulfide; 2,2′-二氨基二苯硫醚; 2,2′-二氨基二苯基硫醚

Database IDs

• CAS Number: 5873-51-8
• MDL Number: MFCD03094662
• PubChem SID: 24874679; 162076059
• PubChem CID: 612177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.498541
• LogD (pH = 7.4): 2.5040724
• Log P: 2.5041435
• Molar Refractivity: 68.1429 cm^3
• Polarizability: 25.266901 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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: S(C6H4NH2)2

DETAILS

Sigma Aldrich - 549290

Packaging
25 g in glass bottle