2-methyl-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 64097
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: n1c(csc1C)C=O
• Canonical SMILES: Cc1nc(cs1)C=O
• InChI: InChI=1S/C5H5NOS/c1-4-6-5(2-7)3-8-4/h2-3H,1H3
• InChIKey: AEHWVNPVEUVPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-methyl-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-methyl-1,3-thiazole-4-carbaldehyde; 2-Methylthiazole 4-carbaldehyde; 2-Methylthiazole-4-carbaldehyde; 4-Formyl-2-methylthiazole; 2-Methylthiazole-4-carboxaldehyde; 4-Formyl-2-methylthiazole; 4-Formyl-2-methyl-1,3-thiazole; 2-Methyl-1,3-thiazole-4-carboxaldehyde 97%; 4-甲酰基-2-甲基噻唑; 2-甲基噻唑 4-甲醛

Database IDs

• CAS Number: 20949-84-2
• MDL Number: MFCD06655197
• PubChem SID: 162029836
• PubChem CID: 2763191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1420919
• LogD (pH = 7.4): 1.142148
• Log P: 1.1421487
• Molar Refractivity: 31.9059 cm^3
• Polarizability: 11.831121 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C; 54-58 °C; 56-58°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 0.909

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NOS

DETAILS

Sigma Aldrich - 717231

Packaging
500 mg in glass bottle