4-(1,2,3-thiadiazol-4-yl)benzoyl chloride

• ChemBase ID: 80661
• Molecular Formular: C9H5ClN2OS
• Molecular Mass: 224.6668
• Monoisotopic Mass: 223.98111147
• SMILES: n1nc(cs1)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H5ClN2OS/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H
• InChIKey: SZZWMNJQWMQKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)benzoyl chloride
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)benzoyl chloride
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)benzoyl chloride

Database IDs

• CAS Number: 465513-98-8
• MDL Number: MFCD02681927
• PubChem SID: 162067781
• PubChem CID: 2776452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7859712
• LogD (pH = 7.4): 2.7859716
• Log P: 2.7859716
• Molar Refractivity: 56.2349 cm^3
• Polarizability: 21.973642 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%