2-[(carboxymethyl)sulfanyl]acetic acid

• ChemBase ID: 74281
• Molecular Formular: C4H6O4S
• Molecular Mass: 150.15304
• Monoisotopic Mass: 149.99867967
• SMILES: OC(=O)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCC(=O)O
• InChI: InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: UVZICZIVKIMRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)sulfanyl]acetic acid
• IUPAC Traditional name: thiodiglycolic acid
• Synonyms: 2,2′-Thio-bis(acetic acid); Thiodiglycolic acid; 2,2′-Thiodiacetic acid; Thiodiacetic acid; Thiodiglycolic acid; 2,2'-Thiodiacetic acid; 2,2'-Sulphanediyldiacetic acid; Thiodiglycolic acid 98%; 2,2'-Thio-bis[acetic acid]; Dicarboxydimethyl sulfide; THIODIGLYCOLIC ACID; 亚硫基二乙酸; 硫代二乙酸; 硫代二甘酸; 2,2′-硫代二乙酸; 硫代羟基乙酸

Database IDs

• CAS Number: 123-93-3
• EC Number: 204-663-9
• MDL Number: MFCD00004359
• Beilstein Number: 1764392
• Merck Index: 149331
• PubChem SID: 24900094; 162039200
• PubChem CID: 31277

CALCULATED PROPERTIES

• Acid pKa: 3.3818204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8888617
• LogD (pH = 7.4): -6.9368396
• Log P: -0.44312167
• Molar Refractivity: 31.3561 cm^3
• Polarizability: 12.425329 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131°C; 128-131 °C(lit.); 128-131°C; 128-132 °C; 128-132°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive/Stench
• RTECS: AJ6475000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II; III
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (T); 98%
• Grade: purum
• Linear Formula: S(CH2COOH)2

DETAILS

MP Biomedicals - 02156870

Crystalline

MP Biomedicals - 05218756

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T30007

Packaging
25 g in poly bottle