5-formylthiophen-3-yl acetate

• ChemBase ID: 296495
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: CC(=O)Oc1cc(sc1)C=O
• Canonical SMILES: O=Cc1scc(c1)OC(=O)C
• InChI: InChI=1S/C7H6O3S/c1-5(9)10-6-2-7(3-8)11-4-6/h2-4H,1H3
• InChIKey: VIYDGKLVZIENCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylthiophen-3-yl acetate
• IUPAC Traditional name: 5-formylthiophen-3-yl acetate
• Synonyms: 2-Formylthiophene-4-carboxylic acid methyl ester; Methyl 2-formylthiophene-4-carboxylate; 2-甲酸基噻吩-4-羧酸甲脂

Database IDs

• CAS Number: 67808-66-6
• MDL Number: MFCD01859945
• PubChem SID: 180682026
• PubChem CID: 42553049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2058905
• LogD (pH = 7.4): 1.2058905
• Log P: 1.2058905
• Molar Refractivity: 40.6643 cm^3
• Polarizability: 15.425717 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%