3,5-dinitrothiophen-2-amine

• ChemBase ID: 74521
• Molecular Formular: C4H3N3O4S
• Molecular Mass: 189.14932
• Monoisotopic Mass: 188.98442659
• SMILES: [N+](=O)(c1cc(c(s1)N)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1sc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2
• InChIKey: DZRZHFOFVWAKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitrothiophen-2-amine
• IUPAC Traditional name: 3,5-dinitrothiophen-2-amine
• Synonyms: 2-Amino-3,5-dinitrothiophene; 2-Amino-3,5-dinitrothiophene; 2-氨基-3,5-二硝基噻吩

Database IDs

• CAS Number: 2045-70-7
• EC Number: 218-065-0
• MDL Number: MFCD00100126
• PubChem SID: 162039440; 24874217
• PubChem CID: 74895

CALCULATED PROPERTIES

• Acid pKa: 13.758384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7867222
• LogD (pH = 7.4): 1.786722
• Log P: 1.7867222
• Molar Refractivity: 40.8334 cm^3
• Polarizability: 14.33204 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176 °C(lit.)

Safety Information

• 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: 95%
• Empirical Formula (Hill Notation): C4H3N3O4S

DETAILS

Sigma Aldrich - 521620

Packaging
5 g in glass bottle