5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12546
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: n1nc(sc1c1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1nnc(s1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O2S/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)
• InChIKey: XAPNDVNSXWXPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(4-nitrophenyl)-1,3,4-thiadiazole; 5-(4-Nitro-phenyl)-[1,3,4]thiadiazol-2-ylamine; 5-(4-Nitrophenyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(4-nitrophenyl)-1,3,4-thiadiazole; 2-氨基-5-(4-硝基苯基)-1,3,4-噻二唑

Database IDs

• CAS Number: 833-63-6
• MDL Number: MFCD00046073
• PubChem SID: 160975853; 24880836
• PubChem CID: 96637

CALCULATED PROPERTIES

• Acid pKa: 14.795427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5683645
• LogD (pH = 7.4): 1.5683703
• Log P: 1.5683703
• Molar Refractivity: 67.9892 cm^3
• Polarizability: 20.602625 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-261 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XI3603000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

• Empirical Formula (Hill Notation): C8H6N4O2S

DETAILS

Sigma Aldrich - 576018

Packaging
1, 5 g in glass bottle