methyl 2-sulfanylacetate

• ChemBase ID: 123314
• Molecular Formular: C3H6O2S
• Molecular Mass: 106.14354
• Monoisotopic Mass: 106.00885043
• SMILES: C(=O)(OC)CS
• Canonical SMILES: COC(=O)CS
• InChI: InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3
• InChIKey: MKIJJIMOAABWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfanylacetate
• IUPAC Traditional name: methyl thioglycolate
• Synonyms: methyl 2-mercaptoacetate; Methyl mercaptoacetate; Methyl thioglycolate; Mercaptoacetic acid methyl ester; Methyl thioglycolate; Methyl mercaptoacetate; 硫代乙醇酸甲酯; 巯基乙酸甲酯

Database IDs

• CAS Number: 2365-48-2
• EC Number: 219-121-7
• MDL Number: MFCD00004873
• Beilstein Number: 506259
• PubChem SID: 24846848; 162217667
• PubChem CID: 16907

CALCULATED PROPERTIES

• Acid pKa: 9.32812
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1490539
• LogD (pH = 7.4): 0.14438766
• Log P: 0.14911376
• Molar Refractivity: 25.242 cm^3
• Polarizability: 10.126761 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3°C
• Boiling Point: 148-149°C; 42-43 °C/10 mmHg(lit.)
• Flash Point: 132.8 °F; 56 °C; 56°C(132°F)
• Density: 1.163; 1.187 g/mL at 25 °C(lit.)
• Refractive Index: 1.4660; n20/D 1.466; n20/D 1.466(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: AI7350000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 1992; UN1228
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/22-36/37/38; 25-36/37/38
• Safety Statements: 23-26-36/37-45; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H332-H335; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: HSCH2CO2CH3

DETAILS

Sigma Aldrich - 108995

Packaging
5, 100, 500 g in glass bottle