[(4-amino-3-nitrophenyl)sulfanyl]formonitrile

• ChemBase ID: 144742
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c1cc(c(cc1SC#N)[N+](=O)[O-])N
• Canonical SMILES: N#CSc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
• InChIKey: QUWHIBBGKKRYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-amino-3-nitrophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-amino-3-nitrophenyl)sulfanyl]formonitrile
• Synonyms: 2-Nitro-4-thiocyanatoaniline; 4-Amino-3-nitrophenyl Thiocyanate; 2-Nitro-4-thiocyanatobenzenamine; 4-Thiocyanato-2-nitroaniline.; 2-Nitro-4-thiocyanato Aniline; 2-硝基-4-硫氰基苯胺

Database IDs

• CAS Number: 54029-45-7
• EC Number: 258-931-5
• MDL Number: MFCD00463878
• PubChem SID: 162238954; 24879132
• PubChem CID: 104677

CALCULATED PROPERTIES

• Acid pKa: 15.415894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0317037
• LogD (pH = 7.4): 2.0317037
• Log P: 2.0317037
• Molar Refractivity: 51.9485 cm^3
• Polarizability: 18.14784 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 113 °C(lit.); 114-116°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Linear Formula: O2NC6H3(SCN)NH2

DETAILS

Sigma Aldrich - 550647

Packaging
25 g in glass bottle