1,3-thiazole-5-carbaldehyde

• ChemBase ID: 59483
• Molecular Formular: C4H3NOS
• Molecular Mass: 113.13772
• Monoisotopic Mass: 112.99353472
• SMILES: n1csc(c1)C=O
• Canonical SMILES: O=Cc1cncs1
• InChI: InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H
• InChIKey: ZXRLWHGLEJGMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 1,3-thiazole-5-carbaldehyde
• Synonyms: 5-Formyl-1,3-thiazole; 1,3-Thiazole-5-carboxaldehyde; Thiazole-5-carboxaldehyde; 1,3-Thiazole-5-carbaldehyde; 5-Thiazolecarboxaldehyde; THIAZOLE-5-CARBOXALDEHYDE; Thiazole-5-carboxyaldehyde; 5-噻唑甲醛

Database IDs

• CAS Number: 1003-32-3
• MDL Number: MFCD02179516
• PubChem SID: 24884332; 162064246
• PubChem CID: 2773577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47697333
• LogD (pH = 7.4): 0.47698027
• Log P: 0.47698036
• Molar Refractivity: 27.6345 cm^3
• Polarizability: 10.091551 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/0.5mm; 92-94 °C/16 mmHg; 92-98°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.304; 1.304 g/mL at 25 °C
• Refractive Index: 1.5874; n20/D 1.5874
• Hydrophobicity(logP): 0.363

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 24-26-37-60; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H317; H302-H317-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H3NOS

DETAILS

Sigma Aldrich - 658103

Packaging
1 g in glass bottle