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

• ChemBase ID: 82240
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: s1c(nc(c1)C)C=O
• Canonical SMILES: Cc1csc(n1)C=O
• InChI: InChI=1S/C5H5NOS/c1-4-3-8-5(2-7)6-4/h2-3H,1H3
• InChIKey: NYMCQLLAIMUVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-methyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 2-Formyl-4-methyl-1,3-thiazole; 4-Methyl-1,3-thiazole-2-carboxaldehyde; 4-Methyl-2-thiazolecarboxaldehyde; 4-methyl-1,3-thiazole-2-carbaldehyde; 4-甲基-2-噻唑甲醛

Database IDs

• CAS Number: 13750-68-0
• MDL Number: MFCD00022450
• PubChem SID: 24883566; 162069359
• PubChem CID: 4263432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1421436
• LogD (pH = 7.4): 1.1421487
• Log P: 1.1421487
• Molar Refractivity: 31.9059 cm^3
• Polarizability: 11.83427 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74 °C/9 mmHg(lit.); 72-74°C/9mm
• Flash Point: 152.6 °F; 67 °C; 67°C
• Density: 1.183; 1.183 g/mL at 25 °C(lit.)
• Refractive Index: 1.560; n20/D 1.5600(lit.)
• Hydrophobicity(logP): 0.909

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 649740

Packaging
1, 5 g in glass bottle