METHYLENEBIS(THIOACETIC ACID)
- Iupac Name：2-(carboxymethylsulfanylmethylsulfanyl)acetic acid
- CAS No.: 2068-24-8
- Molecular Weight：196.235
- Modify Date.: 2023-02-18 05:15
1. Names and Identifiers
- 1.1 Name
- METHYLENEBIS(THIOACETIC ACID)
- 1.2 Synonyms
2-([[(Carboxymethyl)sulfanyl]methyl]sulfanyl)acetic acid 2-([[(CARBOXYMETHYL)THIO]METHYL]THIO)ACETIC ACID 2-(Carboxymethylsulfanylmethylsulfanyl)acetic acid 2,2'-(Methylenedisulfanediyl)diacetate 2,2'-[methylenebis(thio)]bisacetic acid 2,2′-[Methylenebis(thio)]bis[acetic acid] 3,5-Dithiaheptanedioic acid Acetic acid, (methylenedithio)di- Acetic acid, 2,2'-[methylenebis(thio)]bis-, ion(2-) Acetic acid, 2,2′-[methylenebis(thio)]bis- Methane-1,1-bis(mercaptoacetic acid) METHYLENE BIS(MERCAPTOACETIC ACID) METHYLENEBIS(THIOACETIC ACID) Methylenebisthioglycolic acid Methylenedithiodiacetic acid NSC 163488
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- 1.3 CAS No.
- 2068-24-8
- 1.4 CID
- 74949
- 1.5 EINECS(EC#)
- 218-189-5
- 1.6 Molecular Formula
- C5H8O4S2 (isomer)
- 1.7 Inchi
- InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)
- 1.8 InChIkey
- CZEVAMMETWVBOD-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C(C(=O)O)SCSCC(=O)O
- 1.10 Isomers Smiles
- C(C(=O)O)SCSCC(=O)O
2. Properties
- 2.1 Density
- 1.53
- 2.1 Melting point
- 127-129℃
- 2.1 Boiling point
- 428.1°Cat760mmHg
- 2.1 Refractive index
- 1.608 (Predicted)
- 2.1 Flash Point
- 212.7°C
- 2.1 Precise Quality
- 195.98600
- 2.1 PSA
- 125.20000
- 2.1 logP
- 0.57950
- 2.1 Appearance
- White to Light yellow to Light orange powder to crystal
- 2.2 Storage
- Ambient temperatures.
- 2.3 pKa
- pK1:3.31;pK2:4.345 (18°C)
3. Safety and Handling
- 3.1 Risk Statements
- 36/37/38
- 3.1 Safety Statements
- S26-S37
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
2068-24-8Total: 9 Synthesis Route
8. Other Information
- 8.0 Manufacturing Info
- Acetic acid, 2,2'-[methylenebis(thio)]bis-: INACTIVE
9. Computational chemical data
- Molecular Weight: 196.235g/mol
- Molecular Formula: C5H8O4S2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.8
- Exact Mass: 195.98640108
- Monoisotopic Mass: 195.98640108
- Complexity: 131
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 125
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAAAACEwACACAAAAggIAACQCAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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