2,6-Dichloro-3-nitrotoluene
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Basic information
- CAS
29682-46-0- Standard SMILES
Cc1c(Cl)ccc([N+](=O)[O-])c1Cl- InChIKey
WBNZUUIFTPNYRN-UHFFFAOYSA-N- Molecular formula
- C7H5Cl2NO2
- Average molar mass
- 206.02 g/mol
- Monoisotopic mass
- 204.96973376
Names & identifiers
- Preferred name
- 2,6-Dichloro-3-nitrotoluene
- IUPAC
- 1,3-dichloro-2-methyl-4-nitrobenzene
- English name
- 2,6-DICHLORO-3-NITROTOLUENE
- Molecular formula
- C7H5Cl2NO2
- Molecular weight
- 206.03
Names & synonyms
2,6-Dichloro-3-nitrotoluene29682-46-01,3-Dichloro-2-methyl-4-nitrobenzeneBenzene, 1,3-dichloro-2-methyl-4-nitro-KL434G8AU8WBNZUUIFTPNYRN-UHFFFAOYSA-DTXSID00183842EINECS 249-776-4NSC-102503NSC 102503TOLUENE, 2,6-DICHLORO-3-NITRO-RefChem:83161
Show more names
2,6-Dichloro-3-nitrotoluene>2,6-Dichloro-3-nitrotoluene,99%2,4-dichloro-3-methylnitrobenzene2,6-DICHLORO-3-NITROTOLUENE, 99% ** SEE1,3-Dichloro-2-methyl-4-nitrobenzene - [D94407]
DTXCID40106333249-776-4InChI=1/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3WBNZUUIFTPNYRN-UHFFFAOYSA-NMFCD00024185AKOS0032978961,3-dichloro-2-methyl-4-nitro-benzeneCS-0167959
Database identifiers
- CAS
29682-46-0- PubChem CID
- 97155
- DTXSID
DTXSID00183842- UNII
- KL434G8AU8
- EC Number
- 249-776-4
- Nikkaji
- J88.622J
Properties
Computed structural propertiesFilling in
- 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
- 53 · 53-56 °C (lit.)
- Boiling point
- 293.8 · 293.8±35.0 °C(Predicted)
- Density
- 1.4062 · 1.4062 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at room temperature
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- Water Solubility
- Insoluble in water.
- BRN
- 2259855 · 2259855
- InChI
- 1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
- InChIKey
- WBNZUUIFTPNYRN-UHFFFAOYSA-N
- SMILES
- Cc1c(Cl)ccc(c1Cl)[N+]([O-])=O
- CAS DataBase Reference
- 29682 · 29682-46-0(CAS DataBase Reference)
- FDA UNII
- 434 G8AU8 · KL434G8AU8
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 37 · 37/39-26
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- HS Code
- 29049095 · 29049095
- Storage Class
- 11 · 11 - Combustible Solids
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 6 reports by companies from 3 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
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29049095
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 37/39-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2,6-Dichloro-3-nitrotoluene, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Related reactions
26 records
Compound notes
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