Basic information
- CAS
7494-45-3- Standard SMILES
Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]- InChIKey
AOTWCYSQDSKAQT-UHFFFAOYSA-N- Molecular formula
- C7H5Cl2NO2
- Average molar mass
- 206.02 g/mol
- Monoisotopic mass
- 204.96973376
Names & identifiers
- Preferred name
- 1,2-Dichloro-4-methyl-5-nitrobenzene
- IUPAC
- 1,2-dichloro-4-methyl-5-nitrobenzene
- English name
- 4,5-DICHLORO-2-NITROTOLUENE
- Molecular formula
- C7H5Cl2NO2
- Molecular weight
- 206.03
Names & synonyms
1,2-dichloro-4-methyl-5-nitrobenzeneRefChem:411597978-458-47494-45-34,5-Dichloro-2-nitrotoluene3,4-DICHLORO-6-NITROTOLUENEMFCD011098472-nitro-4,5-dichlorotoluene4.5-dichloro-2-nitrotolueneSCHEMBL3175084DTXSID00322057AKOS004904713
Show more names
4,5-Dichloro-2-nitrotoluene>4,5-Dichloro-2-Methylnitrobenzene1,2-DICHLORO-4-METHYL-5-NITRO-BENZENE
EN300-28997AMY28111NSC400297Benzene, 1,2-dichloro-4-methyl-5-nitro-A19666Benzene, 1,2-dichloro-4-mSCHEMBL10400092SCHEMBL29804082
Database identifiers
- CAS
7494-45-3- PubChem CID
- 343795
- DTXSID
DTXSID00322057- EC Number
- 978-458-4
- Nikkaji
- J1.417.516D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 62 °C · 62 °C
- Boiling point
- 277.1 · 277.1±35.0 °C(Predicted)
- Density
- 1.456 · 1.456±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow to Green
- InChI
- InChI=1S/C7H5Cl2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
- InChIKey
- AOTWCYSQDSKAQT-UHFFFAOYSA-N
- SMILES
- C1(Cl)=CC([N+]([O-])=O)=C(C)C=C1Cl
- CAS DataBase Reference
- 7494 · 7494-45-3
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P271-P261-P264-P304-P340-P312-P302-P352-P362-2-P363-P332-P313-P305-P351-P338-P337-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
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 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 CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2904.99.4700
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P271-P261-P264-P304-P340-P312-P302-P352-P362-2-P363-P332-P313-P305-P351-P338-P337-P405-P501
Chemistry & industry
Applications
Uses3,4-Dichloro-6-nitrotoluene is used as a reagent in the synthesis of N-hydroxyindole-2-carboxylates as inhibitors of lactate dehydrogenase against cancer cell proliferation. 3,4-Dichloro-6-nitrotoluene is also used in the preparation of polyhalogenated quinoline C-nucleosides as potential antiviral agents.This compound is suitable for lactate dehydrogenase (LDH) related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers80 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]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
天津瑞德法莫科技有限公司13821803402 · [email protected]
Related reactions
21 records
Compound notes
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