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

• ChemBase ID: 39772
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: c1(ncc(s1)C=O)Cl
• Canonical SMILES: Clc1ncc(s1)C=O
• InChI: InChI=1S/C4H2ClNOS/c5-4-6-1-3(2-7)8-4/h1-2H
• InChIKey: PKCBQQXHFIDIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-chloro-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Chloro-1,3-thiazole-5-carbaldehyde; 2-Chloro-5-formyl-1,3-thiazole; 2-Chloro-1,3-thiazole-5-carboxaldehyde 97%; 2-Chlorothiazole-5-carboxaldehyde; 2-Chlorothiazole-5-carbaldehyde

Database IDs

• CAS Number: 95453-58-0
• MDL Number: MFCD01568717
• PubChem SID: 161003079
• PubChem CID: 1479765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3909943
• LogD (pH = 7.4): 1.3909947
• Log P: 1.3909947
• Molar Refractivity: 32.6604 cm^3
• Polarizability: 12.175793 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.5-84°C; 85 - 88 °C; 85-88°C; 85-88°C
• Hydrophobicity(logP): 1.142

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Air Sensitive; IRRITANT, KEEP COLD, STORED UNDER ARGON; Toxic/Harmful/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: >97%; 95%; 95+%; 97%; 98%