4-[(4-nitrophenyl)sulfanyl]aniline

• ChemBase ID: 145801
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1cc(ccc1N)Sc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
• InChIKey: ZBPKGHOGUVVDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitrophenyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(4-nitrophenyl)sulfanyl]aniline
• Synonyms: 4-(4-Nitrophenylthio)aniline; 4-Amino-4′-nitrodiphenyl sulfide; 4-((4-Nitrophenyl)thio)aniline; 4-氨基-4′-硝基二苯基硫醚; 4-氨基-4′-硝基二苯硫醚

Database IDs

• CAS Number: 101-59-7
• EC Number: 202-957-1
• MDL Number: MFCD00007881
• PubChem SID: 162240003; 24891154
• PubChem CID: 7566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.266922
• LogD (pH = 7.4): 3.2729757
• Log P: 3.2730534
• Molar Refractivity: 69.763 cm^3
• Polarizability: 25.95071 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.)

Safety Information

• RTECS: WP9640000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 98%
• Linear Formula: H2NC6H4SC6H4NO2

DETAILS

Sigma Aldrich - A69188

Packaging
5 g in glass bottle