2-bromo-1,3-thiazole-5-carbonitrile

• ChemBase ID: 66881
• Molecular Formular: C4HBrN2S
• Molecular Mass: 189.03314
• Monoisotopic Mass: 187.90438104
• SMILES: s1c(ncc1C#N)Br
• Canonical SMILES: Brc1ncc(s1)C#N
• InChI: InChI=1S/C4HBrN2S/c5-4-7-2-3(1-6)8-4/h2H
• InChIKey: RCVDPJMWWCIVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-bromo-1,3-thiazole-5-carbonitrile
• Synonyms: 2-Bromo-5-cyanothiazole

Database IDs

• CAS Number: 440100-94-7
• MDL Number: MFCD09909651
• PubChem SID: 162032617
• PubChem CID: 17860952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6846412
• LogD (pH = 7.4): 1.6846414
• Log P: 1.6846414
• Molar Refractivity: 34.3969 cm^3
• Polarizability: 13.164192 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%