1,2-Benzisothiazole, 3-chloro-6-nitro-
Basic information
- CAS
19331-27-2- Standard SMILES
O=[N+]([O-])c1ccc2c(Cl)nsc2c1- InChIKey
YTIDWPLNIOMNMV-UHFFFAOYSA-N- Molecular formula
- C7H3ClN2O2S
- Average molar mass
- 214.63 g/mol
- Monoisotopic mass
- 213.9603762
Names & identifiers
- Preferred name
- 1,2-Benzisothiazole, 3-chloro-6-nitro-
- IUPAC
- 3-chloro-6-nitro-1,2-benzothiazole
- English name
- 3-Chloro-6-nitro-1,2-benzisothiazole
- Molecular formula
- C7H3ClN2O2S
- Molecular weight
- 214.63
Names & synonyms
3-Chloro-6-nitro-1,2-benzisothiazole19331-27-21,2-Benzisothiazole, 3-chloro-6-nitro-CCRIS 6356BRN 1574433DTXSID20172930RefChem:215591DTXCID40954213-chloro-6-nitro-1,2-benzothiazole3-Chloro-6-nitrobenzo[d]isothiazoleSRE33UXH8JSCHEMBL20529018
Show more names
AKOS005594475AG-205/15425167SR-01000530144SR-01000530144-1
Database identifiers
- CAS
19331-27-2- PubChem CID
- 197980
- DTXSID
DTXSID20172930- UNII
- SRE33UXH8J
- Nikkaji
- J414.041I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Boiling point
- 270.7 · 270.7±22.0 °C(Predicted)
- Density
- 1.65 · 1.650±0.06 g/cm3(Predicted)
- pka
- -0.91 · -0.91±0.50(Predicted)
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Related reactions
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Compound notes
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