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

• ChemBase ID: 12552
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: n1nc(sc1c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: WRSVCKNLHZWSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Fluoro-phenyl)-[1,3,4]thiadiazol-2-ylamine; 5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(4-fluorophenyl)-1,3,4-thiadiazole; 5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(4-fluorophenyl)-1,3,4-thiadiazole; 5-(4-氟苯基)-1,3,4-噻二唑-2-胺; 2-氨基-5-(4-氟苯基)-1,3,4-噻重氮

Database IDs

• CAS Number: 942-70-1
• MDL Number: MFCD00981219
• PubChem SID: 24884642; 160975859
• PubChem CID: 554208

CALCULATED PROPERTIES

• Acid pKa: 14.894863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.771081
• LogD (pH = 7.4): 1.771088
• Log P: 1.7710881
• Molar Refractivity: 60.8809 cm^3
• Polarizability: 18.359982 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-243 °C
• Partition Coefficient: 3.192

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6FN3S

DETAILS

Sigma Aldrich - 663557

Packaging
1, 5 g in glass bottle