3-Chloro-1-propanesulfonic acid sodium salt
- Iupac Name：sodium 3-chloropropane-1-sulfonate
- CAS No.: 51034-39-0
- Molecular Weight：180.58571
- Modify Date.: 2022-11-12 01:34
1. Names and Identifiers
- 1.1 Name
- 3-Chloro-1-propanesulfonic acid sodium salt
- 1.2 Synonyms
1-Propanesulfonic acid, 3-chloro-, sodium salt 1-Propanesulfonic acid, 3-chloro-, sodium salt (1:1) 3-Chloro-1-propanesulfonic acid, monosodium salt 3-Chloropropane-1-sulfonic acid sodium salt ACM51034390 AKOS024328094 DTXSID4068612 Propanesulfonic acid, 3-chloro-, sodium salt Sodium 3-chloro-1-propanesulfonate Sodium 3-chloropropane sulfonate sodium 3-chloropropanesulfonate sodium 3-chloro-propane-sulphonate Sodium 3-chloropropylsulfonate
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- 1.3 CAS No.
- 51034-39-0
- 1.4 CID
- 23661890
- 1.5 EINECS(EC#)
- 610-603-6
- 1.6 Molecular Formula
- C3H6ClNaO3S (isomer)
- 1.7 Inchi
- InChI=1S/C3H7ClO3S.Na/c4-2-1-3-8(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1
- 1.8 InChIkey
- VWHYHPPXJSBSNK-UHFFFAOYSA-M
- 1.9 Canonical Smiles
- C(CS(=O)(=O)[O-])CCl.[Na+]
- 1.10 Isomers Smiles
- C(CS(=O)(=O)[O-])CCl.[Na+]
2. Properties
- 2.1 Boiling point
- °Cat760mmHg
- 2.1 Flash Point
- °C
- 2.1 PSA
- 65.58000
- 2.1 logP
- 1.24130
3. Safety and Handling
- 3.1 Safety Statements
- Moderately toxic by intraperitoneal route. See also SULFONATES. When heated to decomposition it emits very toxic fumes of SOx, Na2O, and Cl−.
- 3.1 Report
-
Reported in EPA TSCA Inventory.
- 3.2 Safety
-
Moderately toxic by intraperitoneal route. See also SULFONATES. When heated to decomposition it emits very toxic fumes of SOx, Na2O, and Cl−.
- 3.3 Specification
-
3-Chloro-1-propanesulfonic acid sodium salt ,its cas register number is 51034-39-0. It also can be called 1-Propanesulfonic acid, 3-chloro-, sodium salt ; 1-Propanesulfonic acid, 3-chloro-, sodium salt (1:1) ; and Propanesulfonic acid, 3-chloro-, sodium salt .
- 3.4 Toxicity
-
| 1. |
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ipr-mus LD50:750 mg/kg
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NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-490 . |
4. Synthesis Route
51034-39-0Total: 1 Synthesis Route
5. Computational chemical data
- Molecular Weight: 180.58571g/mol
- Molecular Formula: C3H6ClNaO3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 179.9623872
- Monoisotopic Mass: 179.9623872
- Complexity: 138
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 65.6
- Heavy Atom Count: 9
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADcYBAMCBEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAYAAAAACAOEQECAAAAAAAIAAAAAAHBAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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