2-(4-bromophenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66263
• Molecular Formular: C10H6BrNOS
• Molecular Mass: 268.12974
• Monoisotopic Mass: 266.93534682
• SMILES: s1c(ncc1C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cnc(s1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H6BrNOS/c11-8-3-1-7(2-4-8)10-12-5-9(6-13)14-10/h1-6H
• InChIKey: IIAXARYULRUREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-bromophenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-bromophenyl)-1,3-thiazole-5-carbaldehyde; 2-(4-Bromophenyl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 914348-78-0
• MDL Number: MFCD05864656
• PubChem SID: 162032002
• PubChem CID: 45036821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2704809
• LogD (pH = 7.4): 3.270503
• Log P: 3.2705033
• Molar Refractivity: 70.3589 cm^3
• Polarizability: 23.106869 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.375

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%