Basic information
- CAS
1594-56-5- Standard SMILES
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
XQDQRCRASHAZBA-UHFFFAOYSA-N- Molecular formula
- C7H3N3O4S
- Average molar mass
- 225.18 g/mol
- Monoisotopic mass
- 224.98442676
Overview
2,4-dinitro-1-thiocyanatobenzene is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.
Names & identifiers
- Preferred name
- 2,4-Dinitrophenyl thiocyanate
- IUPAC
- (2,4-dinitrophenyl) thiocyanate
- English name
- 2,4-Dinitrophenyl thiocyanate
- Molecular formula
- C7H3N3O4S
- Molecular weight
- 225.18
Names & synonyms
2,4-DINITROPHENYL THIOCYANATE1594-56-5NiritGrzybolGryzbolNirit SupraRodatox 60RhodandinitrobenzolTrirodazeen2,4-Dinitro-1-thiocyanobenzene2,4-DinitrothiocyanatobenzeneTri-Rodazene
Show more names
dntbdnrb2317-wGC-1124rodatox60niritsupra2,4-dinitrophenyl
2,4-DinitrothiocyanobenzeneNBT (pesticide)Thiocyanic acid, 2,4-dinitrophenyl ester2,4-Dinitro-rhodanbenzol2,4-dinitro-1-thiocyanatobenzeneCaswell No. 392C2,4-DinitrofenylthiokyanatNSC 540
Database identifiers
- CAS
1594-56-5- PubChem CID
- 15325
- DTXSID
DTXSID4041367- ChEMBL
CHEMBL3182907- ChEBI
CHEBI:53051- UNII
- I0559FK639
- EC Number
- 216-477-5
- Nikkaji
- J3.370G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 138 · 138-140°C
- Boiling point
- 368.4 · 368.4±32.0 °C(Predicted)
- Density
- 1.7218 · 1.7218 (rough estimate)
- refractive index
- 1.632 · 1.6320 (estimate)
- form
- powder to crystal
- color
- Light yellow to Yellow to Orange
- Sensitive
- Moisture Sensitive
- BRN
- 1983292 · 1983292
- CAS DataBase Reference
- 1594 · 1594-56-5(CAS DataBase Reference)
- FDA UNII
- 559 FK639 · I0559FK639
- EPA Substance Registry System
- 2 · 2,4-Dinitrophenyl thiocyanate (1594-56-5)
- Symbol(GHS)
- 6 · GHS06,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 341 · H341-H301+H311+H331-H315-H319-H335
- Precautionary statements
- 201 · P201-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
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
Danger
H228 (20%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Sol. 2 (20%)
Safety data
- rtecs
- XK9450000
- ridadr
- 2811
- hs_code
- 2930.90.2900
- Toxicity
- guinea pig,LD50,oral,1650mg/kg (1650mg/kg),"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
- risk_code
- 32-36/37/38-40
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07,GHS08
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H341-H301+H311+H331-H315-H319-H335
- Precautionary statements
- P201-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Uses2,4-DINITROPHENYL THIOCYANATE is an organic compound that is mainly used as an intermediate in organic synthesis, as well as in the synthesis of drugs and biochemical analysis.
Suppliers36 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
Related reactions
1 records
Compound notes
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