2,4-dibromo-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66909
• Molecular Formular: C4HBr2NOS
• Molecular Mass: 270.92984
• Monoisotopic Mass: 268.81455866
• SMILES: s1c(nc(c1C=O)Br)Br
• Canonical SMILES: O=Cc1sc(nc1Br)Br
• InChI: InChI=1S/C4HBr2NOS/c5-3-2(1-8)9-4(6)7-3/h1H
• InChIKey: FDBMZERYWBZSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2,4-dibromo-1,3-thiazole-5-carbaldehyde
• Synonyms: 2,4-Dibromothiazole-5-carboxaldehyde

Database IDs

• CAS Number: 139669-95-7
• MDL Number: MFCD04117944
• PubChem SID: 162032645
• PubChem CID: 3692839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5153222
• LogD (pH = 7.4): 2.5153222
• Log P: 2.5153222
• Molar Refractivity: 43.7243 cm^3
• Polarizability: 16.543312 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%