5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 296678
• Molecular Formular: C9H6F3N3S
• Molecular Mass: 245.2242496
• Monoisotopic Mass: 245.02345287
• SMILES: c1ccc(c(c1)c1nnc(s1)N)C(F)(F)F
• Canonical SMILES: Nc1nnc(s1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3N3S/c10-9(11,12)6-4-2-1-3-5(6)7-14-15-8(13)16-7/h1-4H,(H2,13,15)
• InChIKey: TWXQRAMCZAUPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole; 2-氨基-5-[2-(三氟甲基)苯基]-1,3,4-噻二唑

Database IDs

• CAS Number: 1052694-84-4
• MDL Number: MFCD11137510
• PubChem SID: 180682209
• PubChem CID: 13949116

CALCULATED PROPERTIES

• Acid pKa: 14.712619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5062296
• LogD (pH = 7.4): 2.5062346
• Log P: 2.5062346
• Molar Refractivity: 66.6382 cm^3
• Polarizability: 19.893951 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 232°C dec.

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%