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

• ChemBase ID: 12553
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1nc(sc1c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: OAVULPOOAHQYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-amine; 1-(5-Amino-1,3,4-thiadiazol-2-yl)-4-chlorobenzene; 2-Amino-5-(4-chlorophenyl)-1,3,4-thiadiazole; 5-(4-Chloro-phenyl)-[1,3,4]thiadiazol-2-ylamine; 2-Amino-5-(4-chlorophenyl)-1,3,4-thiadiazole; 5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine; 2-氨基-5-(4-氯苯基)-1,3,4-噻二唑

Database IDs

• CAS Number: 28004-62-8
• MDL Number: MFCD00980966
• PubChem SID: 24880685; 160975860
• PubChem CID: 668392

CALCULATED PROPERTIES

• Acid pKa: 14.870412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.232424
• LogD (pH = 7.4): 2.2324307
• Log P: 2.232431
• Molar Refractivity: 65.4693 cm^3
• Polarizability: 20.545975 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-233 °C(lit.); 229-233°C
• Partition Coefficient: 3.631
• Hydrophobicity(logP): 2.358

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6ClN3S

DETAILS

Sigma Aldrich - 573744

Packaging
1 g in glass bottle