Basic information
- Standard SMILES
S=C=Nc1ccc(N=C=S)cc1- InChIKey
OMWQUXGVXQELIX-UHFFFAOYSA-N- Molecular formula
- C8H4N2S2
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 191.98159013
Overview
Bitoscanate appears as odorless colorless crystals. Melting point 132 °C.
Names & identifiers
- Preferred name
- p-Phenylene diisothiocyanate
- IUPAC
- 1,4-diisothiocyanatobenzene
- English name
- 1,4-Phenylene diisothiocyanate
- Molecular formula
- C8H4N2S2
- Molecular weight
- 192.26
Names & synonyms
Show more names
Database identifiers
- CAS
4044-65-9- PubChem CID
- 19958
- DTXSID
DTXSID3046532- ChEMBL
CHEMBL2104676- ChEBI
CHEBI:134845- UNII
- 6D1R3P86GX
- EC Number
- 223-741-3
- Nikkaji
- J8.674F
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Odor
Odorless
Almost odorless
Color/Form
Colorless needles
Yellowish-white, crystalline powder
Solubility
Practically insoluble in water. Sol in alcohol, chloroform.
Soluble in acetone and acetic acid
Melting Point
270 °F (EPA, 1998)
132 °C
132 °C
Physicochemical properties
- Melting point
- 129 · 129-131 °C (lit.)
- Boiling point
- 339.4 · 339.4±25.0 °C(Predicted)
- Density
- 1.3675 · 1.3675 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 20 °C · −20°C
- solubility
- chloroform: clear
- form
- powder
- color
- white
- Water Solubility
- Hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- Merck
- 14 · 14,1308
- BRN
- 2414340 · 2414340
- InChI
- 1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
- InChIKey
- OMWQUXGVXQELIX-UHFFFAOYSA-N
- SMILES
- S=C=Nc1ccc(cc1)N=C=S
- CAS DataBase Reference
- 4044 · 4044-65-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 D1R3P86GX · 6D1R3P86GX
- EPA Substance Registry System
- Bitoscanate (4044-65-9)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H334-H335
- Precautionary statements
- 301 · P301+P310+P330-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-42
- Safety Statements
- 22 · 22-26-36/37
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9150000 · NX9150000
- F
- 10 · 10-21
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29291090 · 29291090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- Hazardous Substances Data
- 4044 · 4044-65-9(Hazardous Substances Data)
- Toxicity
- 50 oral · LD50 oral in mouse: 230mg/kg
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzene, 1,4-diisothiocyanato-: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
CERCLA Reportable Quantities
Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Bitoscanate is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 or 10,000 lbs. Extremely hazardous substances that are solids are subject to either of two threshold planning quantities ... The lower quantity applies only if the solid exists in powdered form and has a particle size less than 100 microns; or is handled in solution or in molten form; or meets the criteria for a National Fire Protection Association (NFPA) rating of 2, 3 or 4 for reactivity. If the solid does not meet any of these criteria, it is subject to the upper ... threshold planning quantity ... .
Hazard Classes and Categories
Acute Tox. 3 (100%)
Reactive agents - 1st degree
Safety & protection
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Protective Action Criteria (PAC)
1.8 [mg/m3]
20 [mg/m3]
25 [mg/m3]
Personal Protective Equipment (PPE)
For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)
Toxicology
Treatment
EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Health Effects
Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)
Toxicity Summary
Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)
Non-Human Toxicity Excerpts
/LABORATORY ANIMALS: Acute Exposure/ Two cholangiotoxic agents, alpha-naphthylisothiocyanate (ANIT) and p-phenylenediisothiocyanate (PDT), were administered in single doses to mice to study their effects on the gallbladder. Both compounds caused maximal bile duct necrosis and periportal hepatocytic necrosis at 24 hr. The gallbladders were edematous but not necrotic at 24 hr after treatment. At 48 hr, and in some animals up to 4 days, severe cholecystitis was present, while bile ducts revealed progressive regeneration. The delay in the onset lesions gallbladder leions was probably the result of the toxic agent concentration in gallbladder bile after hepatic bile secretion was suppressed for 24 hr. The lesions provoked by PDT were similar to those induced by ANIT, except for a hemorrhagic component.
/LABORATORY ANIMALS: Developmental or Reproductive Toxicity/ 1,4-Phenylenediisothiocyanate was given to five groups of rats of different developmental stages (97 animals in all), and the changes in the hepatobiliary system were compared histopathologically. Three groups of rats given the drug after birth showed dilation of the extrahepatic bile ducts with inflammation. Two groups given the drug during the fetal period or added after birth showed stenotic or atretic extrahepatic bile ducts due to thickening and fibrosis of the wall. ...
Non-Human Toxicity Values
LD50 Mouse ip 21 mg/kg
LD50 Mouse oral 230 mg/kg
LD50 Rat oral 21 mg/kg
Regulatory information
CERCLA Reportable Quantities
Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Bitoscanate is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500 or 10,000 lbs. Extremely hazardous substances that are solids are subject to either of two threshold planning quantities ... The lower quantity applies only if the solid exists in powdered form and has a particle size less than 100 microns; or is handled in solution or in molten form; or meets the criteria for a National Fire Protection Association (NFPA) rating of 2, 3 or 4 for reactivity. If the solid does not meet any of these criteria, it is subject to the upper ... threshold planning quantity ... .
Safety data
- F
- 10-21
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NX9150000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29291090
- Toxicity
- LD50 oral in mouse: 230mg/kg
- risk_code
- 22-36/37/38-42
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-26-36/37
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H334-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P301+P310+P330-P302+P352-P305+P351+P338
- Hazardous Substances Data
- 4044-65-9(Hazardous Substances Data)
Chemistry & industry
Pharmacology
Biological Half-Life
Half-life of 0.5 and 8 days in renal elimination and fall-off of blood concentrations of half-life of 0.8 and 12 days /occurred after oral admin of bitoscanate to dogs/. /Similar results were obtained in man except that urinary excretion was more delayed, and more (14)C-bitoscanate was excreted renally/.
... a half-life of 26 days has been reported /in humans/.
Metabolism/Metabolites
Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)
Absorption, Distribution and Excretion
After oral administration of the anthelmintic, (14)C-bitoscanate to dogs, renal elimination ... and fall-off of blood concentrations ... of (14)C- were biphasic. Similar results were obtained in man except that urinary excretion was more delayed, and more (14)C- was excreted renally. Much of the (14)C- had been excreted within 5 days from both species, but excretion of the remainder was protracted. Thus after 3 weeks, the dog had excreted 80% in the feces, and 12% in the urine, and after 5 weeks, man had excreted respectively 55 and 28% by these routes; 3% still circulated in the blood. Fetuses contained 3% of the dose, 16 hr after admin of (14)C-bitoscanate to a pregnant dog. The data indicated that part of the (14)C binding to the tissues was only slowly excreted, possibly because (14)C-bitoscanate was irreversibly bound to biological macromolecules through its isothiocyanate groups. ... final rates of excretion of (14)C reflected rates of metabolism and excretion of the endogenous macromolecules to which bitoscanate was bound.
Bitoscanate is partly absorbed from the gastro-intestinal tract and slowly excreted ...
Uses & manufacturing
Uses
Anthelmintic
MEDICATION
Methods of Manufacturing
Preparation and use as anthelmintic: FR M1652 and GB 1001314 (1963, 1965 to Hoechst).
Purification: Soeder, Laemmer, DE 1172664 (1964 to Hoechst).
Applications
DescriptionBitoscanate is a colorless to beige, odorless,crystalline compound. Molecular weight=192.3; Freezing/Melting point=132℃. Hazard Identification (based onNFPA-704 M Rating System): Health 2, Flammability 1,Reactivity 0.
UsesReagent for solid-phase sequencing.
Usesanthelmintic
UsesIt is used in the treatment ofhookworms.
General DescriptionOdorless colorless crystals. Melting point 132°C.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: Bitoscanate is a member of benzenes.
Related reactions
Linked notes
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