2-methyl-4-(3-nitrophenyl)-1,3-thiazole hydrobromide

• ChemBase ID: 54241
• Molecular Formular: C10H9BrN2O2S
• Molecular Mass: 301.15966
• Monoisotopic Mass: 299.95681054
• SMILES: n1c(scc1c1cccc(c1)[N+](=O)[O-])C.Br
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)[N+](=O)[O-].Br
• InChI: InChI=1S/C10H8N2O2S.BrH/c1-7-11-10(6-15-7)8-3-2-4-9(5-8)12(13)14;/h2-6H,1H3;1H
• InChIKey: OTYBHGPYYHKGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-nitrophenyl)-1,3-thiazole hydrobromide
• IUPAC Traditional name: 2-methyl-4-(3-nitrophenyl)-1,3-thiazole hydrobromide
• Synonyms: 2-Methyl-4-(3-nitro-phenyl)-thiazole hydrobromide

Database IDs

• MDL Number: MFCD08832496
• PubChem SID: 162059004
• PubChem CID: 19240293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7277007
• LogD (pH = 7.4): 2.7281573
• Log P: 2.7281632
• Molar Refractivity: 57.796 cm^3
• Polarizability: 22.670872 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%