4-methyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 24757
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: c1(c(ncs1)C)C=O
• Canonical SMILES: Cc1ncsc1C=O
• InChI: InChI=1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3
• InChIKey: JJVIEMFQPALZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Methylthiazole-5-carboxaldehyde; 4-Methyl-5-thiazolecarboxaldehyde; 4-Methyl-1,3-thiazole-5-carboxaldehyde; 4-Methyl-1,3-thiazole-5-carbaldehyde; 4-甲基噻唑-5-甲醛

Database IDs

• CAS Number: 82294-70-0
• MDL Number: MFCD07368277
• PubChem SID: 24882542; 160988064
• PubChem CID: 581339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6083287
• LogD (pH = 7.4): 0.6083503
• Log P: 0.6083505
• Molar Refractivity: 32.226 cm^3
• Polarizability: 11.831661 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(lit.)
• Hydrophobicity(logP): 0.909

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 633208

Packaging
1, 5 g in glass bottle