Basic information
- Standard SMILES
Cc1c(Cl)cccc1[N+](=O)[O-]- InChIKey
XCSNRORTQRKCHB-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Overview
2-chloro-6-nitrotoluene is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 C) solid. It is a volatile organic compound, a nitrotoluene and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- 2-Chloro-6-nitrotoluene
- IUPAC
- 1-chloro-2-methyl-3-nitrobenzene
- English name
- 2-Chloro-6-nitrotoluene
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
2-CHLORO-6-NITROTOLUENE83-42-11-Chloro-2-methyl-3-nitrobenzene6-Chloro-2-nitrotolueneBenzene, 1-chloro-2-methyl-3-nitro-3-Chloro-2-methylnitrobenzeneToluene, 2-chloro-6-nitro-Caswell No. 2026,2-ChloronitrotolueneDTXSID1041263EINECS 201-475-9NSC 49147
Show more names
AI300485AI3 004852-Chloro-6-nitChloro-6-nitrotolu2-Chloro-6-Nitotoluene2-chloro-6-nitro-toluen2-NITRO-6-CHLOROTOLUENE
EPA Pesticide Chemical Code 019001UNII-WEZ013857XBRN 1239924AI3-004853-chloro-2-methyl-1-nitrobenzeneWEZ013857XNSC-49147DTXCID9021263
Database identifiers
- CAS
83-42-1- PubChem CID
- 6740
- DTXSID
DTXSID1041263- ChEMBL
CHEMBL3182075- ChEBI
CHEBI:142281- UNII
- WEZ013857X
- EC Number
- 201-475-9
- Nikkaji
- J48.885B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP3.09
Physicochemical properties
- Melting point
- 34 · 34-36 °C (lit.)
- Boiling point
- 238 °C · 238 °C (lit.)
- Density
- 1.3246 · 1.3246 (rough estimate)
- vapor pressure
- 2 · 2-770Pa at 20-100℃
- refractive index
- 1.5377 · 1.5377 (estimate)
- Flash point
- 257 °F · 257 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.092 g/l · 0.092g/l
- form
- Crystalline
- color
- White to Orange to Green
- Water Solubility
- 92 mg/L · 92 mg/L (20 ºC)
- BRN
- 1239924 · 1239924
- InChI
- 1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
- InChIKey
- XCSNRORTQRKCHB-UHFFFAOYSA-N
- SMILES
- Cc1c(Cl)cccc1[N+]([O-])=O
- LogP
- 3.09 · 3.09
- CAS DataBase Reference
- 83 · 83-42-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 13857 X · WEZ013857X
- NIST Chemistry Reference
- 1 · Benzene, 1-chloro-2-methyl-3-nitro-(83-42-1)
- EPA Substance Registry System
- 1 · 1-Chloro-2-methyl-3-nitrobenzene (83-42-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 411 · H411
- Precautionary statements
- 273 · P273-P391-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi,N
- Risk Statements
- 22 · 22-36/37/38-20/21/22-52/53
- Safety Statements
- 36 · 36/37/39-26-61
- RIDADR
- 3457 · UN 3457 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9130000 · XS9130000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29039990 · 29039990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 2 · Aquatic Chronic 2
- REACH Registrations
- Inactive
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (86.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 10-09-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10549
DOT Hazard Classification
2-Chloro-6-nitrotoluene
Marine pollutant
Hazard Classes and CategoriesAcute Tox. 4 (86.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XS9130000
- ridadr
- UN 3457 6.1/PG 3
- hs_code
- 29039990
- risk_code
- 22-36/37/38-20/21/22-52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- Xn,Xi,N
- hazard_note
- Irritant
- safety_code
- 36/37/39-26-61
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H411
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Inactive
- Hazard Classifications
- Aquatic Chronic 2
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-2-methyl-3-nitro-: ACTIVE
Applications
Uses2-Chloro-6-nitrotoluene is used as a reagent in the synthesis of 3-Chloro-2-methylaniline (C367805); a herbicide intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 2-chloro-6-nitrotoluene is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 ℃) solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound.
Related reactions
14 records
Linked notes
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