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Halazone

CAS：80-13-7
MW:270.08
MF：C7H5Cl2NO4S

p-Dichlorosulfamoylbenzoic acid is a white, crystalline,photosensitive compound with a faint chlorine odor.Halazone is only slightly soluble in water at pH 7 but becomesvery soluble in alkaline solutions. The sodium salt ofhalazone is used to disinfect drinking water. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data

1. Names and Identifiers

1.1 Name: Halazone

1.2 Synonyms: 4-(DICHLOROSULFAMOYL)BENZOIC ACID; 4-(N,N-Dichlorosulfamoyl)benzoic acid; 4-[(Dichloroamino)sulfonyl]benzoic acid; 4-Carboxy-N,N-dichlorobenzenesulfonamide; 4-dichlorosulphamoylbenzoic acid; Benzoic acid, 4-[(dichloroamino)sulfonyl]-; Benzoic acid, p-(dichlorosulfamoyl)-; Halazon; HALAZONE; NSC 60717; p-(Dichlorosulfamoyl)benzoic acid; p-(N,N-Dichlorosulfamoyl)benzoic acid; p-(N,N-Dichlorosulfamyl)benzoic acid; Pantocid; Pantocide; Pantosid; PARA-SULPHONEDICHLORAMIDOBENZOICACID; Pentocid; p-Sulfondichloramidobenzoic acid; p-Sulfondichloraminobenzoic acid; Zeptabs;

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1.3 CAS No.: 80-13-7

1.4 CID: 3552

1.5 EINECS: 201-253-1

1.6 Molecular Formula: C7H5Cl2NO4S

1.7 Inchi: InChI=1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)

1.8 InChkey: XPDVQPODLRGWPL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl

1.10 Isomers Smiles: C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl

2. Properties

2.1 Appearance: Halazone is a fine white powder with an odor of chlorine. (NTP, 1992)

2.2 Chemical Properties: white powder

2.3 Physical: PHYSICAL DESCRIPTION: Fine white powder with an odor of chlorine;. (NTP, 1992)

2.4 pKa: 3.29±0.10(Predicted)

2.5 Water Solubility: less than 1 mg/mL at 70° F (NTP, 1992)

2.6 Stability: Stable, but may be light sensitive. Incompatible with strong oxidizing agents.

3. Use and Manufacturing

3.1 Description

white powder

Halazone is a fine white powder with an odor of chlorine. (NTP, 1992)

3.2 General Description: p-Dichlorosulfamoylbenzoic acid is a white, crystalline,photosensitive compound with a faint chlorine odor.Halazone is only slightly soluble in water at pH 7 but becomesvery soluble in alkaline solutions. The sodium salt ofhalazone is used to disinfect drinking water.

3.3 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 2 companies. For more detailed information, please visit ECHA C&L website

Of the 1 notification(s) provided by 1 of 2 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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.

Precautionary Statement Codes
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362

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3.4 Usage: antiinfectant

4. Safety and Handling

4.1 Fire Hazard: Flash point data for Halazone are not available, but Halazone is probably combustible. Halazone Preparation Products And Raw materials Raw materials HalazoneSupplier

4.2 Report: Reported in EPA TSCA Inventory.

4.3 Safety: Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl⁻, NO_x, and SO_x.
Safety Information about 4-(Dichlorosulfamoyl)benzoic acid (80-13-7):
RIDADR: 1479
WGK Germany: 3
RTECS: DG8050000
HazardClass: 5.1
PackingGroup: III

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4.4 Specification: The chemical synonyms of 4-(Dichlorosulfamoyl)benzoic acid (80-13-7) are P-(n,n-dichlorosulfamyl)benzoic acid ; P-(sulfodichloramido)benzoic acid ; Pantocid ; P-(dichlorosulfamoyl)benzoic acid ; P-carboxybenzenesulfondichloramide ; 4-((Dichloroamino)sulfonyl)-benzoicaci ; 4-[(Dichloroamino)sulfonyl]-benzoicaci ; Benzoic acid .

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4.5 Toxicity: Oral-Rat LD50 3500 mg/kg; intravenous-rat LD50: 300 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

IR : KBr disc

Mass

7. Synthesis Route

80-13-7Total: 5 Synthesis Route

473-34-7 20 Suppliers

80-13-7 37 Suppliers

138-41-0 102 Suppliers

80-13-7 37 Suppliers

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8. Precursor and Product

precursor:

473-34-7

14380-61-1

138-41-0

9. Computed Properties

Molecular Weight：270.08g/mol
Molecular Formula：C₇H₅Cl₂NO₄S
Compound Is Canonicalized：True
XLogP3-AA：268.9316342
Monoisotopic Mass：268.9316342
Complexity：329
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：83.1
Heavy Atom Count：：15
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：1
CACTVS Substructure Key Fingerprint：AAADcYBiOABGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAaAAADACA2AAwCYAAAgKIAiDSCHBCABAkAAAIiBkACMgIJjKAFRCAcQAkwAEImYeIyCCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

10.Other Information

Reactive Group: Acids, Carboxylic

Storage features: Warehouse low temperature, ventilated, dry

Fire Hazards: Flash point data for this chemical are not available, but it is probably combustible. (NTP, 1992)

Nonfire Spill Response: SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store under refrigerated temperatures. (NTP, 1992)

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Personal Protective Equipment: RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

First Aid: EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

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