4-chloro-3-nitro-5-sulphamoylbenzoic acid - CAS 22892-96-2
Catalog: |
BB053852 |
Product Name: |
4-chloro-3-nitro-5-sulphamoylbenzoic acid |
CAS: |
22892-96-2 |
Synonyms: |
TIMTEC-BB SBB003020; 4-CHLORO-3-NITRO-5-SULFAMOYLBENZOIC ACID; 4-Chloro-3-nitro-5-sulphamoylbenzoic acid; LABOTEST-BB LT00847210; 4-Chloro-3-Nitro-5-Sulfomyl Benzoic Acid; 5-Aminosulfonyl-4-Chloro-3-Nitrobenzoic Acid; 3-Nitro-4-Chloro-5-Sulfamoylbenzoic acid; 4 |
Application: |
Intermediate in the production of Bumetanide |
IUPAC Name: | 4-chloro-3-nitro-5-sulfamoylbenzoic acid |
Molecular Weight: | 280.64 |
Molecular Formula: | C7H5ClN2O6S |
Canonical SMILES: | C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)N)C(=O)O |
InChI: | InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16) |
InChI Key: | ACYLUAGCBGTEJF-UHFFFAOYSA-N |
Boiling Point: | 563.5±60.0 °C at 760 mmHg |
Purity: | 95% |
Density: | 1.8±0.1 g/cm3 |
Appearance: | Solid |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 427 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.9556848 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.9556848 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 152 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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