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Benzoic acid,4-chloro-3-[(methylamino)sulfonyl]- structure
Benzoic acid,4-chloro-3-[(methylamino)sulfonyl]- structure

Benzoic acid,4-chloro-3-[(methylamino)sulfonyl]-

Iupac Name:sodium;acetate
CAS No.:127-09-3
Molecular Weight:82.03380
1. Names and Identifiers
1.1 Name
Benzoic acid,4-chloro-3-[(methylamino)sulfonyl]-
1.2 Synonyms

1429-44-3 4-chloro-3-(methylsulfamoyl)benzoic acid 4-Chloro-3-(N-methylsulfamoyl)benzoic acid 4-chloro-3-[(methylamino)sulfonyl]benzoic acid 4-chloro-3-[(methylamino)sulfonyl]benzoic acid, AldrichCPR 4-Chloro-3-methylaminosulfonylbenzoic acid 4-chloro-3-methylsulfamoylbenzoic acid AKOS000116955 Benzoic acid,4-chloro-3-[(methylamino)sulfonyl]- Benzoicacid, 4-chloro-3-(methylsulfamoyl)- (7CI,8CI) CTK4C3388 DTXSID60357345 EN300-08594 MCULE-3794379682 NE47642 Z53038383 ZINC386176

1.3 CAS No.
127-09-3
1.4 CID
517045
1.5 EINECS(EC#)
289-604-5
1.6 Molecular Formula
C17H18N3O (isomer)
1.7 Inchi
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
1.8 InChkey
VMHLLURERBWHNL-UHFFFAOYSA-M
1.9 Canonical Smiles
CC(=O)[O-].[Na+]
1.10 Isomers Smiles
CC(=O)[O-].[Na+]
2. Properties
2.1 Density
1.462
2.2 Melting Point
>300°C (dec.)(lit.)
2.3 Vapour
13.9mmHg at 25°C
2.4 Refractive Index
1.464 (20ºC)
3. Safety and Handling
3.1 Risk Statements
R35
3.2 Safety Statements
S22-S24/25
3.3 Transport
UN 2790 8/PG 2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:82.03380g/mol
  • Molecular Formula:C17H18N3O
  • Compound Is Canonicalized:True
  • Exact Mass:82.003
  • Monoisotopic Mass:82.003
  • Complexity:34.6
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1A^2
  • Heavy Atom Count:5
  • 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: AAADcQBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACAgAACCAAAAAAI AACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Question & Answer
  • When sodium acetate trihydrate hot packs are regenerated soon after activation, they regenerate to a clear liquid upon boiling (typically with an air bubble that was not present in the new pack) On the other hand, when activated hot packs are stored in the crystallized form for a while, regeneratio...
  • What would the first step be in a reaction between acyl chloride and sodium acetate in the presence of acetic acid? I'm a bit confused because I'm not quite sure which step would occur first. I was thinking that perhaps the sodium acetate will first attack the carbonyl carbon, but I'm also wonderin...
  • I made sodium acetate using the following reaction: N a H C O X 3 + C H X 3 C O O H ⟶ C H X 3 C O O N a + H X 2 O + C O X 2 " style="text-align: center; position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" N a H C O X 3 + C H X 3 C O O H ? C H X 3 C O O N a + H ...
  • Sodium acetate trihydrate dissolves in water to its constituent ions: N a O A c ? 3 H X 2 O ( s ) H X 2 O → N a X + ( a q ) + O A c X ? ( a q ) + 3 H X 2 O ( l ) N a O A c ? 3 H X 2 O ( s ) ? → ? H X 2 O N a X + ( a q ) + O A c X ? ( a q ) + 3 H X 2 O ( l ) The crystallisation of sodium acetate f...
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