Basic information
- Standard SMILES
Cc1ccc(Br)c([N+](=O)[O-])c1- InChIKey
UPBUTKQMDPHQAQ-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819
Names & identifiers
- Preferred name
- 4-Bromo-3-nitrotoluene
- IUPAC
- 1-bromo-4-methyl-2-nitrobenzene
- English name
- 4-Bromo-3-nitrotoluene
- Molecular formula
- C7H6BrNO2
- Molecular weight
- 216.03
Names & synonyms
4-Bromo-3-nitrotoluene5326-34-11-Bromo-4-methyl-2-nitrobenzene2-Bromo-5-methylnitrobenzeneBenzene, 1-bromo-4-methyl-2-nitro-MG8CU54QETNSC-289EINECS 226-203-6TOLUENE, 4-BROMO-3-NITRO-DTXSID00201378NSC 289RefChem:98134
Show more names
BROMONITROTOLUENE-43-nitro-4-broMotoluol4-Bromo-3-nitrotoluene >4-Bromo-3-nitrotoluene,99%4-BROMO-3-NITROTOLUENE 99%4-BroMo-3-nitrotoluene, 98+%4-Methyl-2-nitrobromobenzene3 - nitro - 4 - broMine toluene
DTXCID00123869226-203-6InChI=1/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1HUPBUTKQMDPHQAQ-UHFFFAOYSA-NMFCD000241801-bromo-4-methyl-2-nitro-benzeneUNII-MG8CU54QETSCHEMBL810629
Database identifiers
- CAS
5326-34-1- PubChem CID
- 79224
- DTXSID
DTXSID00201378- UNII
- MG8CU54QET
- EC Number
- 226-203-6
- Nikkaji
- J258.210D
Properties
Computed structural properties
- XLogP
- 2.9
- 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
Physicochemical properties
- Melting point
- 31 · 31-33 °C (lit.)
- Boiling point
- 151.5 · 151.5-152.5 °C/14 mmHg (lit.)
- Density
- 1.578 g/mL · 1.578 g/mL at 25 °C (lit.)
- refractive index
- 1.593 · 1.5930 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to lump to clear liquid
- color
- White or Colorles to Yellow to Orange
- Specific Gravity
- 1.578 · 1.578
- FreezingPoint
- 29 to · 29.0 to 33.0 ℃
- Sensitive
- Light Sensitive
- BRN
- 1945925 · 1945925
- InChI
- 1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
- InChIKey
- UPBUTKQMDPHQAQ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Br)c(c1)[N+]([O-])=O
- CAS DataBase Reference
- 5326 · 5326-34-1(CAS DataBase Reference)
- FDA UNII
- 8 CU54QET · MG8CU54QET
- NIST Chemistry Reference
- 4 · 4-Bromo-3-nitrotoluene(5326-34-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22-20/21/22
- Safety Statements
- 26 · 26-36-36/37-36/37/39-22
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29049090 · 29049090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (15.2%)；Acute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29049090
- risk_code
- 36/37/38-22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37-36/37/39-22
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting with p-iodotoluene.
General Description4-Bromo-3-nitrotoluene (2-bromo-5-methylnitrobenzene, 1-bromo-4-methyl-2-nitrobenzene) is a halonitrobenzene. It has been synthesized from 4-methyl-2-nitroaniline and confirmed by 1H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in the Pna21 space group. Its enthalpy of vaporization at boiling point has been determined.
Upstream & downstream products
Upstream raw materials
Downstream products
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