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

• ChemBase ID: 6609
• Molecular Formular: C3H2F3N3S
• Molecular Mass: 169.1282896
• Monoisotopic Mass: 168.99215274
• SMILES: c1(sc(nn1)N)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N)(F)F
• InChI: InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
• InChIKey: LTEUXHSAYOSFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(trifluoromethyl)-1,3,4-thiadiazole; 5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole; 2-Amino-5-(trifluoromethyl)-1,3,4-thiadiazole 98%; 2-氨基-5-三氟甲基-1,3,4-噻二唑

Database IDs

• CAS Number: 10444-89-0
• EC Number: 233-930-2
• MDL Number: MFCD00003109
• Beilstein Number: 513140
• PubChem SID: 160969916; 24851812
• PubChem CID: 82634

CALCULATED PROPERTIES

• Acid pKa: 13.8494835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85900897
• LogD (pH = 7.4): 0.85900915
• Log P: 0.8590093
• Molar Refractivity: 31.0138 cm^3
• Polarizability: 10.213703 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-227°C; 225-227 °C(lit.); 225-227°C
• Hydrophobicity(logP): 0.285

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3H2F3N3S

DETAILS

Sigma Aldrich - 196967

Packaging
1, 5, 25 g in glass bottle