CAS 22892-96-2 4-Chloro-3-nitro-5-sulphamoylbenzoic acid (HCID 89893)

Names & identifiers

Preferred name: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
IUPAC: 4-chloro-3-nitro-5-sulfamoylbenzoic acid
English name: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
Molecular formula: C7H5ClN2O6S
Molecular weight: 280.64

Names & synonyms

4-Chloro-3-nitro-5-sulphamoylbenzoic acidBenzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-3-(aminosulfonyl)-4-chloro-5-nitrobenzoic acidEINECS 245-310-99NE2W7JJM32-chloro-3-nitro-5-carboxy-benzenesulphonamideDTXSID50177433RefChem:98438DTXCID2099924245-310-922892-96-24-chloro-3-nitro-5-sulfamoylbenzoic acid

Show more names

TIMTEC-BB SBB003020LABOTEST-BB LT00847210Bumetanide Impurity 124-Chloro-3-nitro-5-sulfamoylBumetanil impurity 10Bumetanide Impurity 013-Amino admantane-1-ol4-Chloro-3-nitro-5-sulfamoylbenzoicAci

MFCD000586884-Chloro-3-nitro-5-sulfamoyl-benzoic AcidC7H5ClN2O6S4-chloro-5-nitro-3-sulfamoylbenzoic acidBumetanide Impurity 14-Chloro-3-nitro-5-sulfamoylbenzoicAcid3-nitro-4-chloro-5-sulfamoylbenzoic acid5-Aminosulfonyl-4-chloro-3-nitrobenzoic Acid

Database identifiers

CAS: 22892-96-2
PubChem CID: 89893
DTXSID: DTXSID50177433
UNII: 9NE2W7JJM3
EC Number: 245-310-9
Nikkaji: J318.355F

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 152 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 427

Physicochemical properties

Melting point: 227 · 227-231 °C
Boiling point: 563.5 · 563.5±60.0 °C(Predicted)
Density: 1.814 · 1.814±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 2.82 · 2.82±0.10(Predicted)
color: Off-White to Light Beige
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)
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C(S(N)(=O)=O)=C1
CAS DataBase Reference: 22892 · 22892-96-2(CAS DataBase Reference)
FDA UNII: 9 NE2W7JJM3 · 9NE2W7JJM3
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2935909097 · 2935909097
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 05-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/29339

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Regulatory information

Regulatory InformationStatus: Active Update: 05-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/29339

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2935909097
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesIntermediate in the production of Bumetanide

Uses4-Chloro-3-nitro-5-sulfamoylbenzoic acid has been used in preparation of 4-((2-(2-hydroxyphenyl)quinolin-3-yl)methylamino)-3-nitro-5-sulfamoylbenzoic acid.