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

• ChemBase ID: 80529
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: n1c(sc(c1C)C=O)C
• Canonical SMILES: O=Cc1sc(nc1C)C
• InChI: InChI=1S/C6H7NOS/c1-4-6(3-8)9-5(2)7-4/h3H,1-2H3
• InChIKey: XAHWXDLKIYXDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2,4-dimethyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2,4-Dimethyl-5-formyl-1,3-thiazole; 2,4-Dimethyl-1,3-thiazole-5-carboxaldehyde; 2,4-dimethyl-1,3-thiazole-5-carbaldehyde; 2,4-Dimethylthiazole-5-carbaldehyde; 2,4-Dimethylthiazole-5-carboxaldehyde; 2,4-二甲基-1,3-噻唑-5-甲醛

Database IDs

• CAS Number: 95453-54-6
• MDL Number: MFCD03407320
• PubChem SID: 162067649; 24883427
• PubChem CID: 2776249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7312774
• LogD (pH = 7.4): 0.73141354
• Log P: 0.7314153
• Molar Refractivity: 36.6667 cm^3
• Polarizability: 13.578236 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-27 °C(lit.); 23-27°C
• Flash Point: 208.4 °F; 98 °C; 98°C
• Hydrophobicity(logP): 1.361

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H7NOS

DETAILS

Sigma Aldrich - 646024

Packaging
1, 5 g in glass bottle