Basic information
- CAS
68189-28-6- Standard SMILES
Cc1c(Cl)cc(S(=O)(=O)O)cc1[N+](=O)[O-]- InChIKey
PFQCWESEIXPRLI-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO5S
- Average molar mass
- 251.64 g/mol
- Monoisotopic mass
- 250.96552097
Names & identifiers
- Preferred name
- 3-Chloro-4-methyl-5-nitrobenzenesulfonic acid
- IUPAC
- 3-chloro-4-methyl-5-nitrobenzenesulfonic acid
- English name
- 2-chloro-6-nitrotoluene-4-sulphonic acid
- Molecular formula
- C7H6ClNO5S
- Molecular weight
- 251.64
Names & synonyms
3-chloro-4-methyl-5-nitrobenzenesulfonic acid68189-28-6UNII-TX455W3NVLTX455W3NVLBenzenesulfonic acid, 3-chloro-4-methyl-5-nitro-EINECS 269-185-5DTXSID4071217P-TOLUENESULFONIC ACID, 3-CHLORO-5-NITRO-RefChem:93439DTXCID7045653269-185-52-Chloro-6-nitrotoluene-4-sulphonic acid
Show more names
3-Chloro-4-methyl-5-nitrobenzene-1-sulfonic acidSCHEMBL2810591PFQCWESEIXPRLI-UHFFFAOYSA-NNS000364653-chloro-4-methyl-5-nitro-benzenesulfonic acidQ27290468
Database identifiers
- CAS
68189-28-6- PubChem CID
- 109710
- DTXSID
DTXSID4071217- UNII
- TX455W3NVL
- EC Number
- 269-185-5
- Nikkaji
- J30.533B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- Density
- 1.652 · 1.652±0.06 g/cm3(Predicted)
- pka
- -1.38 · -1.38±0.50(Predicted)
- FDA UNII
- 455 W3NVL · TX455W3NVL
- EPA Substance Registry System
- 3 · Benzenesulfonic acid, 3-chloro-4-methyl-5-nitro- (68189-28-6)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 3-chloro-4-methyl-5-nitro-: INACTIVE
Applications
UsesReduction of 2-chloro-6-nitrotoluene-4-sulphonic acid gives 2-amino-6- chlorotoluene-4-sulfonic acid [6387-27-5], which is used as a diazo component.
Upstream & downstream products
Upstream raw materials
Suppliers8 total
南通惠创化学品有限公司13776905367; 13776905367 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
东营四方利通新材料有限公司13589435123 17861826421
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
济南尚博生物科技有限公司+8615866703830 · [email protected]
镇江中智化学科技有限公司13179383568; 15050866711
上海杰股生物科技有限公司021-51698675 · [email protected]
Qingdao Minzhi Yijie new material Co., LTD
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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