3-bromo-1,2-thiazole

• ChemBase ID: 88563
• Molecular Formular: C3H2BrNS
• Molecular Mass: 164.02368
• Monoisotopic Mass: 162.90913207
• SMILES: s1nc(cc1)Br
• Canonical SMILES: Brc1ccsn1
• InChI: InChI=1S/C3H2BrNS/c4-3-1-2-6-5-3/h1-2H
• InChIKey: OTNWEAKNUYQUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-thiazole
• IUPAC Traditional name: 3-bromo-1,2-thiazole
• Synonyms: 3-Bromo-1,2-thiazole; 3-Bromoisothiazole

Database IDs

• CAS Number: 55512-82-8
• MDL Number: MFCD07778378
• PubChem SID: 162075489
• PubChem CID: 15323364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9171325
• LogD (pH = 7.4): 1.9171339
• Log P: 1.9171339
• Molar Refractivity: 30.464 cm^3
• Polarizability: 11.257833 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive

Product Information

• Purity: 95+%