Basic information
- CAS
4110-33-2- Standard SMILES
N#Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
KCUDEOWPXBMDJE-UHFFFAOYSA-N- Molecular formula
- C7H3N3O4
- Average molar mass
- 193.12 g/mol
- Monoisotopic mass
- 193.01235558
Names & identifiers
- Preferred name
- 2,4-Dinitrobenzonitrile
- IUPAC
- 2,4-dinitrobenzonitrile
- English name
- 2 4-Dinitrobenzonitrile 97
- Molecular formula
- C7H3N3O4
- Molecular weight
- 193.12
Names & synonyms
2,4-Dinitrobenzonitrile4110-33-2DTXSID40339144RefChem:82573DTXCID40290226624-748-8KCUDEOWPXBMDJE-UHFFFAOYSA-N2,4-Dinitro-benzonitrileMFCD00465665SCHEMBL826291-Cyano-2,4-dinitrobenzene2,4-Dinitrobenzonitrile, 97%
Show more names
Benzonitrile,2,4-dinitro-2,4-Dinitrobenzonitrile 97%2 4-Dinitrobenzonitrile 97
AKOS015889020AKOS022182259CS-0138002F403367
Database identifiers
- CAS
4110-33-2- PubChem CID
- 554082
- DTXSID
DTXSID40339144- EC Number
- 624-748-8
- Nikkaji
- J1.065.267G
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 296
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 100 · 100-103 °C (lit.)
- Flash point
- 55 °F · 55 °F
- InChI
- 1S/C7H3N3O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H
- InChIKey
- KCUDEOWPXBMDJE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(C#N)c(c1)[N+]([O-])=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H302-H312-H332
- Precautionary statements
- 210 · P210-P280
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-20/21/22
- Safety Statements
- 16 · 16-36
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- 4.1 · 4.1, 6.1
- HS Code
- 2926907090 · 2926907090
- Storage Class
- 4.1 B · 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
- Limited Quantities
- 1 Kg · 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
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 (100%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P370+P378, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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. 1 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 2926907090
- risk_code
- 11-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-36
- hazard_class
- 4.1, 6.1
- Storage Class
- 4.1B - Flammable solid hazardous materials
- Hazard statements
- H228-H302-H312-H332
- Limited Quantities
- 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
- Precautionary statements
- P210-P280
Chemistry & industry
Applications
Uses2,4-Dinitrobenzonitrile may be used to synthesize N′-hydroxy-2,4-dinitrobenzimidamide.
General Description2,4-Dinitrobenzonitrile is formed as one of the reaction products from the elimination reactions of (E)-2,4-dinitrobenzaldehyde O-aryloximes. (E)-2,4-Dinitrobenzonitrile is obtained from the reaction between (E)-2,4-dinitrobenzaldehyde O-benzoyloxime with i-Pr2NH in methylcyanide.
Upstream & downstream products
Downstream products
Suppliers9 total
武汉贺景行生物科技有限公司027-13277920701 13277920701 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
武汉贺景行生物科技有限公司18971200136
Alchem Pharmtech,Inc.8485655694 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
13 records
Compound notes
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