2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carbonyl chloride

• ChemBase ID: 81482
• Molecular Formular: C11H6Cl3NOS
• Molecular Mass: 306.59544
• Monoisotopic Mass: 304.92356786
• SMILES: n1c(scc1C(=O)Cl)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cc1scc(n1)C(=O)Cl)Cl
• InChI: InChI=1S/C11H6Cl3NOS/c12-7-2-1-3-8(13)6(7)4-10-15-9(5-17-10)11(14)16/h1-3,5H,4H2
• InChIKey: CEHIRIMBRCVIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carbonyl chloride
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carbonyl chloride
• Synonyms: 2-(2,6-Dichlorobenzyl)-1,3-thiazole-4-carbonyl chloride

Database IDs

• CAS Number: 263157-86-4
• MDL Number: MFCD01934858
• PubChem SID: 162068601
• PubChem CID: 2735974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3742895
• LogD (pH = 7.4): 4.374295
• Log P: 4.374295
• Molar Refractivity: 70.7813 cm^3
• Polarizability: 27.137285 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C

Safety Information

• Storage Warning: Irritant