Basic information
- Standard SMILES
Cc1ccc(Cl)cc1[N+](=O)[O-]- InChIKey
SQFLFRQWPBEDHM-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Names & identifiers
- Preferred name
- Benzene, 4-chloro-1-methyl-2-nitro-
- IUPAC
- 4-chloro-1-methyl-2-nitrobenzene
- English name
- 4-Chloro-2-nitrotoluene
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
4-CHLORO-2-NITROTOLUENE89-59-84-Chloro-1-methyl-2-nitrobenzene2-Nitro-4-chlorotolueneBenzene, 4-chloro-1-methyl-2-nitro-p-Chloro-o-nitrotolueneToluene, 4-chloro-2-nitro-CCRIS 3116NSC 5386EINECS 201-921-2AI3-00494DTXSID4058994
Show more names
5-CHLORO-2-METHYLNITROBENZENE4-Chloro-2-nitoro-2-nitrotoLChloro-2-nitrotolu4-Chloro-2-nitrotolu4-Chlor-2-nitrotoluolFarnesane Impurity 404-Cholro-2-nitroboluene
Benzene, 4-chloro-1-methyl-3-nitro-RefChem:562590DTXCID2048662Toluene, 4-chloro-2-nitro-(8CI)201-921-2InChI=1/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H4,2-Chloronitrotoluene4-chloro-1-methyl-2-nitro-benzene
Database identifiers
- CAS
89-59-8- PubChem CID
- 6975
- DTXSID
DTXSID4058994- UNII
- PR8KNC8RQW
- EC Number
- 201-921-2
- Nikkaji
- J59.690F
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
LogP3.05
Physicochemical properties
- Melting point
- 34 · 34-38 °C (lit.)
- Boiling point
- 239 · 239-240 °C/718 mmHg (lit.)
- Density
- 1.2559 · 1.2559
- refractive index
- 1.557 · 1.5570 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- powder to lump to clear liquid
- color
- White or Colorless to Yellow
- Water Solubility
- 109 mg/L · 109 mg/L (20 ºC)
- BRN
- 2046651 · 2046651
- InChI
- InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
- InChIKey
- SQFLFRQWPBEDHM-UHFFFAOYSA-N
- SMILES
- C1(C)=CC=C(Cl)C=C1[N+]([O-])=O
- CAS DataBase Reference
- 89 · 89-59-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · 4-Chloro-2-nitrotoluene(89-59-8)
- EPA Substance Registry System
- 4 · Benzene, 4-chloro-1-methyl-2-nitro- (89-59-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H411
- Precautionary statements
- 501 · P501-P273-P270-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn,N
- Risk Statements
- 36 · 36/37/38-20/21/22-52/53
- Safety Statements
- 26 · 26-36-36/37/39-61
- RIDADR
- 3457 · UN 3457 6.1/PG 3
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049090 · 29049090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Limited Quantities
- 5 kg · 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 (14.6%): 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, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT Hazard Classification
4-Chloro-2-nitrotoluene
Marine pollutant
Hazard Classes and CategoriesAcute Tox. 4 (14.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3457 6.1/PG 3
- hs_code
- 29049090
- risk_code
- 36/37/38-20/21/22-52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,Xn,N
- safety_code
- 26-36-36/37/39-61
- 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
- H302-H315-H319-H411
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P501-P273-P270-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 4-chloro-1-methyl-2-nitro-: INACTIVE
Applications
Uses4-Chloro-1-methyl-2-nitrobenzene is used in the synthesis of NMDA-glycine antagonists. Also it is used in the preparation of COX-2 inhibitor.
Uses4-Chloro-2-nitrotoluene can be used in the synthesis of indigo dye.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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