methyl 3-oxothiolane-2-carboxylate

• ChemBase ID: 142240
• Molecular Formular: C6H8O3S
• Molecular Mass: 160.19092
• Monoisotopic Mass: 160.01941512
• SMILES: COC(=O)C1C(=O)CCS1
• Canonical SMILES: COC(=O)C1SCCC1=O
• InChI: InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
• InChIKey: TUSSXVYKOOVOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxothiolane-2-carboxylate
• IUPAC Traditional name: methyl 3-oxothiolane-2-carboxylate
• Synonyms: 3-Oxotetrahydrothiophene-2-carboxylic acid methyl ester; Methyl 3-oxotetrahydrothiophene-2-carboxylate; 3-氧基四氢噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 2689-69-2
• EC Number: 220-257-4
• MDL Number: MFCD00156156
• PubChem SID: 162236470; 24883767
• PubChem CID: 102870

CALCULATED PROPERTIES

• Acid pKa: 7.239724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92013264
• LogD (pH = 7.4): 0.5398992
• Log P: 0.6946303
• Molar Refractivity: 37.6137 cm^3
• Polarizability: 15.040165 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 38 °C(lit.)
• Boiling Point: 232-254 °C/0.1 mmHg(lit.)
• Flash Point: >109 °C; >228.2 °F
• Density: 1.281 g/mL at 1.281 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C6H8O3S

DETAILS

Sigma Aldrich - 650633

Packaging
1 g in glass bottle
250 mg in glass bottle