Basic information
- Standard SMILES
O=[N+]([O-])c1cc(Br)ccc1Br- InChIKey
WRGKKASJBOREMB-UHFFFAOYSA-N- Molecular formula
- C6H3Br2NO2
- Average molar mass
- 280.9 g/mol
- Monoisotopic mass
- 278.85305254
Names & identifiers
- Preferred name
- 1,4-Dibromo-2-nitrobenzene
- IUPAC
- 1,4-dibromo-2-nitrobenzene
- English name
- 2,5-Dibromonitrobenzene
- Molecular formula
- C6H3Br2NO2
- Molecular weight
- 280.9
Names & synonyms
1,4-Dibromo-2-nitrobenzene2,5-Dibromonitrobenzene3460-18-2DTXSID20188172EINECS 222-404-8RefChem:416700DTXCID50110663222-404-8Benzene, 1,4-dibromo-2-nitro-1,4-Dibromo-2-nitro-benzeneMFCD000070461,4-Dibromo-2-nitrobenzene #
Show more names
Dibromonitrobenzene2,5-Dibromonitrobenz2-Nitro-1,4-dibromobenzene1-Nitro-2,5-dibromobenzene2, 5 - two br nitrobenzene2,5-Dibromo-1-nitrobenzene2,5-Dibromonitrobenzene,97%2,5-DIBROMONITROBENZENE 99%
2,5-Dibromonitrobenzene, 99%AS-15894F0001-1006Z571601302,5-DibromonitrobenAM107471,4-dibromonitrobenzene2,5-dibromo-nitrobenzene
Database identifiers
- CAS
3460-18-2- PubChem CID
- 77004
- DTXSID
DTXSID20188172- UNII
- 5KBQ4WLH7Z
- EC Number
- 222-404-8
- Nikkaji
- J150.761C
Properties
Computed structural properties
- XLogP
- 3
- 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
- 159
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 82 · 82-84 °C (lit.)
- Boiling point
- 266.4 °C · 266.4°C (rough estimate)
- Density
- 2.374 g/mL · 2.374 g/mL at 25 °C (lit.)
- refractive index
- 1.64 · 1.6400 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Powder
- color
- Yellow
- Water Solubility
- Slightly soluble in water.
- BRN
- 1950425 · 1950425
- InChI
- InChI=1S/C6H3Br2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
- InChIKey
- WRGKKASJBOREMB-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(Br)C=C1[N+]([O-])=O
- CAS DataBase Reference
- 3460 · 3460-18-2(CAS DataBase Reference)
- FDA UNII
- 5 KBQ4WLH7Z · 5KBQ4WLH7Z
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335-H400
- Precautionary statements
- 273 · P273-P301+P312+P330-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-36/37/38-50-20/21/22
- Safety Statements
- 26 · 26-60-61-36/37/39-22
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 2 · 2
- HazardClass
- 9 · 9
- HS Code
- 29049090 · 29049090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29049090
- risk_code
- 22-36/37/38-50-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 26-60-61-36/37/39-22
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335-H400
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P273-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,5-Dibromonitrobenzene is a halogen-substituted nitrobenzenes used against Tetrahymena pyriformis due to its inhibitory and toxicity activities.
Upstream & downstream products
Upstream raw materials
Downstream products
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