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Basic information
- CAS
1930-72-9- Standard SMILES
N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1- InChIKey
SCGDEDHSPCXGEC-UHFFFAOYSA-N- Molecular formula
- C7H2ClN3O4
- Average molar mass
- 227.56 g/mol
- Monoisotopic mass
- 226.97338322
Names & identifiers
- Preferred name
- 4-Chloro-3,5-dinitrobenzonitrile
- IUPAC
- 4-chloro-3,5-dinitrobenzonitrile
- English name
- 4-Chloro-3,5-dinitrobenzonitrile
- Molecular formula
- C7H2ClN3O4
- Molecular weight
- 227.56
Names & synonyms
4-Chloro-3,5-dinitrobenzonitrileBENZONITRILE, 4-CHLORO-3,5-DINITRO-EINECS 217-686-4NSC 74453BRN 1990451AI3-28718DTXSID70172905RefChem:98413DTXCID4095396217-686-4InChI=1/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2SCGDEDHSPCXGEC-UHFFFAOYSA-N
Show more names
TIMTEC-BB SBB003307LABOTEST-BB LT001594923,5-Dinitro-4-Chlorobenzonitrile4-chloro-3,5-dinitro-benzonitril4-Chloro-3,5-dinitrobenzonitrile>4-Chloro-3,5-dinitrobenzonitrile,94%
1930-72-94-Chloro-3,5-dinitrobenzenenitrileMFCD00007067CHEMBL3016064-Chloro-3,5-dinitro-benzonitrileNSC-744534-chloro-3,5-dinitrobenzenecarbonitrile3,5-Dinitro-4-chlorobenzonitrile; 4-Chloro-3,5-dinitrobenzonitrile; NSC 74453
Database identifiers
- CAS
1930-72-9- PubChem CID
- 16008
- DTXSID
DTXSID70172905- ChEMBL
CHEMBL301606- UNII
- AN6ZWE3GJE
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Melting point
- 140.5 · 140.5-141 °C (lit.)
- Boiling point
- 326.3 · 326.3±42.0 °C(Predicted)
- Density
- 2.0705 · 2.0705 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), DMSO
- form
- Solid
- color
- Light Yellow to Yellow
- Water Solubility
- Insoluble in water.
- BRN
- 1990451 · 1990451
- Stability
- Unstable in Solution
- InChI
- 1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
- InChIKey
- SCGDEDHSPCXGEC-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C#N
- CAS DataBase Reference
- 1930 · 1930-72-9(CAS DataBase Reference)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DI2990000
- ridadr
- 3439
- hs_code
- 29269090
- Toxicity
- mouse,LD50,intraperitoneal,50mg/kg (50mg/kg),Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
Chemistry & industry
Applications
Uses4-Chloro-3,5-dinitrobenzonitrile is may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl. It is also used as Pharmaceutical intermediates .
Upstream & downstream products
Upstream raw materials
Suppliers46 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]
武汉贺景行生物科技有限公司027-13277920701 13277920701 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [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]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Related reactions
11 records
Compound notes
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