Basic information
- CAS
89-60-1- Standard SMILES
Cc1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
NWESJZZPAJGHRZ-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Names & identifiers
- Preferred name
- 4-Chloro-3-nitrotoluene
- IUPAC
- 1-chloro-4-methyl-2-nitrobenzene
- English name
- 4-Chloro-3-nitrotoluene
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
4-CHLORO-3-NITROTOLUENEBenzene, 1-chloro-4-methyl-2-nitro-4,3-ChloronitrotolueneEINECS 201-922-8NSC 60721DTXSID9058995RefChem:98453DTXCID7048663201-922-8NWESJZZPAJGHRZ-UHFFFAOYSA-N89-60-11-Chloro-4-methyl-2-nitrobenzene
Show more names
4-Chloro-3-nit3-nitro-4-chlorotoluolM-NITRO-P-CHLOROTOLUENE3-NITRO-4-CHLORO TOLUENEtoluene,4-chloro-3-nitro-4-Chloro-3-nitrotoluene,99%
3-Nitro-4-chlorotoluene2-Chloro-5-methylnitrobenzene1-chloro-4-methyl-2-nitro-benzeneToluene, 4-chloro-3-nitro-NSC60721MFCD00007085NSC-607214-chloro-3-nitro-toluene
Database identifiers
- CAS
89-60-1- PubChem CID
- 6976
- DTXSID
DTXSID9058995- UNII
- JF8MPL73NZ
- EC Number
- 201-922-8
- Nikkaji
- J141.344I
Properties
Computed structural properties
- XLogP
- 2.8
- 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 PropertiesDielectric constant
Physicochemical properties
- Melting point
- 7 °C · 7 °C(lit.)
- Boiling point
- 260 °C745 · 260 °C745 mm Hg(lit.)
- Density
- 1.297 g/mL · 1.297 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.558(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Light yellow to Yellow to Orange
- BRN
- 511055 · 511055
- InChI
- 1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
- InChIKey
- NWESJZZPAJGHRZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)c(c1)[N+]([O-])=O
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2433 6.1/PG 3
- hs_code
- 29049085
- risk_code
- 22-36/37/38-20/21/22-52/53-51/53-36/38-33
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 36/37/39-26-61-57-36/37-23-9
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335-H411
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-4-methyl-2-nitro-: ACTIVE
Applications
Uses4-Chloro-3-nitrotoluene is used in the synthesis of quinazoline-2,4(1H,3H)-dione derivatives as PARP-2 selective inhibitors.
Uses4-Chloro-3-nitrotoluene was used in the synthesis of 4-(2-hydroxyethylamino)-3-nitrotoluene.
General DescriptionVibrational spectral analysis of 4-chloro-3-nitrotoluene has been studied using Raman and IR spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
63 records
Compound notes
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