2-sulfanylpropanoic acid

• ChemBase ID: 105530
• Molecular Formular: C3H6O2S
• Molecular Mass: 106.14354
• Monoisotopic Mass: 106.00885043
• SMILES: CC(S)C(=O)O
• Canonical SMILES: CC(C(=O)O)S
• InChI: InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
• InChIKey: PMNLUUOXGOOLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpropanoic acid
• IUPAC Traditional name: thiolactic acid
• Synonyms: α-MERCAPTOPROPIONIC ACID; Thiolactic acid; 2-Mercaptopropionic acid; 2-Mercaptopropionic acid; THIOLACTIC ACID; 2-mercaptopropanoic acid; Thiolactic acid; 2-巯基丙酸; 硫代乳酸; 2-巯基丙酸; 硫代乳酸

Database IDs

• CAS Number: 79-42-5
• EC Number: 201-206-5
• MDL Number: MFCD00004862
• Beilstein Number: 506218
• Merck Index: 149340
• PubChem SID: 24901535; 162092690; 24900105
• PubChem CID: 62326
• FEMA ID: 3180
• Council of Europe Number: 4156
• Flavis Number: 12.039

CALCULATED PROPERTIES

• Acid pKa: 4.3490815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.60678375
• LogD (pH = 7.4): -2.3562574
• Log P: 0.57198393
• Molar Refractivity: 24.9668 cm^3
• Polarizability: 9.890943 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-14 °C(lit.); 10-14°C; 10-14°C
• Boiling Point: 102 °C/16 mmHg(lit.); 102°C; 203-208 °C(lit.); 217°C
• Flash Point: 107°C(225°F); 112 °C; 233.6 °F; 87.7°C
• Density: 1.196; 1.196 g/mL at 25 °C(lit.); 1.2 g/ml
• Refractive Index: 1.4820; n20/D 1.481(lit.)
• Organoleptic: meaty

Safety Information

• Storage Condition: 0°C
• RTECS: UF5250000
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 2936; UN2936
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 20/22-34; 34; R:25; R:25-36
• Safety Statements: 26-36/37/39-45; S:26-28-36/37/39-45-53; S:28-36/37/39-45-53
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H314-H318-H227; H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2936 6.1/PG 2

Product Information

• Purity: ≥95%; 95%; 95-97%; 97%
• Grade: Halal; Kosher
• Linear Formula: CH3CH(SH)COOH

DETAILS

MP Biomedicals - 02191058

Purity: 95-97%
1 ml = approx. 1.20 g

MP Biomedicals - 05202138

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T31003

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - W318000

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in comp drum