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Basic information
- CAS
19881-18-6- Standard SMILES
O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1- InChIKey
SVMGVZLUIWGYPH-UHFFFAOYSA-N- Molecular formula
- C13H8N2O3S
- Average molar mass
- 272.28 g/mol
- Monoisotopic mass
- 272.0255633
Names & identifiers
- Preferred name
- Nitroscanate
- IUPAC
- 1-isothiocyanato-4-(4-nitrophenoxy)benzene
- English name
- 4-Isothiocyanato-4'-nitrodiphenyl ether
- Molecular formula
- C13H8N2O3S
- Molecular weight
- 272.28
Names & synonyms
Nitroscanate19881-18-6LopatolBenzene, 1-isothiocyanato-4-(4-nitrophenoxy)-NitroscanatoNitroscanatumCGA-23654DTXSID9048772P4IE5B6D6UDTXCID20286984-nitro-4'-isothiocyanodiphenyl etherRefChem:854368
Show more names
lopydolCGA-23654GSNimesulide Impurity 7Nitroscanate USP/EP/BPNimesulide Impurity 12Racanisodamine USP/EP/BP
243-393-64-Isothiocyanato-4'-nitrodiphenyl etherCantrodifene1-isothiocyanato-4-(4-nitrophenoxy)benzenep-(p-Nitrophenoxy)phenyl isothiocyanate1-(4-Isothiocyanatophenoxy)-4-nitrobenzeneMFCD00060545NCGC00182049-01
Database identifiers
- CAS
19881-18-6- PubChem CID
- 68547
- DTXSID
DTXSID9048772- ChEMBL
CHEMBL304432- UNII
- P4IE5B6D6U
- EC Number
- 243-393-6
- Nikkaji
- J11.029I
Properties
Computed structural propertiesFilling in
- XLogP
- 5.1
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Melting point
- 122 °C · 122 °C
- Boiling point
- 202 °C · 202°C (rough estimate)
- Density
- 1.3946 · 1.3946 (rough estimate)
- refractive index
- 1.636 · 1.6360 (estimate)
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- color
- Pale Yellow to Pale Beige
- Stability
- Hygroscopic, Moisture Sensitive
- FDA UNII
- 4 IE5B6D6U · P4IE5B6D6U
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 319 · H319-H411
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi,N
- Risk Statements
- 20 · 20/21/22-36/37/38-51/53-43-36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.
Warning
H319 (95.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (90.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 43 reports by companies.；There are 4 notifications provided by 42 of 43 reports by companies with hazard statement code(s).；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 InformationChemical: Benzene, 1-isothiocyanato-4-(4-nitrophenoxy)-
Hazard Classes and CategoriesEye Irrit. 2 (95.3%)；Aquatic Chronic 2 (90.7%)
Regulatory information
Regulatory InformationChemical: Benzene, 1-isothiocyanato-4-(4-nitrophenoxy)-
Safety data
- ridadr
- 2811
Chemistry & industry
Pharmacology
ATC CodeQP - Antiparasitic products, insecticides and repellents；QP52 - Anthelmintics；QP52A - Anthelmintics；QP52AX - Other anthelmintic agents；QP52AX01 - Nitroscanate
Applications
UsesAnthelmintic (veterinary).
Upstream & downstream products
Upstream raw materials
Suppliers29 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司
Related reactions
2 records
Compound notes
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