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

• ChemBase ID: 64112
• Molecular Formular: C4H2BrNOS
• Molecular Mass: 192.03378
• Monoisotopic Mass: 190.90404669
• SMILES: c1(ncc(s1)C=O)Br
• Canonical SMILES: Brc1ncc(s1)C=O
• InChI: InChI=1S/C4H2BrNOS/c5-4-6-1-3(2-7)8-4/h1-2H
• InChIKey: DJUWIZUEHXRECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-bromo-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Bromo-5-formyl-1,3-thiazole; 2-Bromo-1,3-thiazole-5-carboxaldehyde 98%; 2-Bromothiazole-5-carboxaldehyde; 2-Bromo-5-formylthiazole; 2-bromothiazole-5-carbaldehyde; 2-溴-5-甲醛基噻唑

Database IDs

• CAS Number: 464192-28-7
• MDL Number: MFCD03788567
• PubChem SID: 162029851
• PubChem CID: 2773259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5410471
• LogD (pH = 7.4): 1.5410475
• Log P: 1.5410475
• Molar Refractivity: 35.2593 cm^3
• Polarizability: 13.272009 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96°C; 92-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 9%7; 95%; 97%; 98%