Basic information
- CAS
577-19-5- Standard SMILES
O=[N+]([O-])c1ccccc1Br- InChIKey
ORPVVAKYSXQCJI-UHFFFAOYSA-N- Molecular formula
- C6H4BrNO2
- Average molar mass
- 202.01 g/mol
- Monoisotopic mass
- 200.94254
Names & identifiers
- Preferred name
- 1-Bromo-2-nitrobenzene
- IUPAC
- 1-bromo-2-nitrobenzene
- English name
- 1-Bromo-2-nitrobenzene
- Molecular formula
- C6H4BrNO2
- Molecular weight
- 202.01
Names & synonyms
1-Bromo-2-nitrobenzene577-19-52-BromonitrobenzeneO-BROMONITROBENZENEo-Nitrobromobenzene2-NitrobromobenzeneBenzene, 1-bromo-2-nitro-NSC-403836QP2NF456XVDTXSID9060364RefChem:855210DTXCID4042252
Show more names
1-BroMo-2-2-Nitrophenyl bromide1-Bromo-2-NitrobeneneBenzene,1-bromo-2-nitro-AURORA KA-1883Sucrose Impurity 10
209-409-02-bromo-1-nitrobenzene1-bromo-2-nitro-benzeneo-Nitrophenyl bromide1-Bromo-2-nitrobenzeMFCD00007045NSC 403836ortho-bromonitrobenzene
Database identifiers
- CAS
577-19-5- PubChem CID
- 11341
- DTXSID
DTXSID9060364- UNII
- QP2NF456XV
- EC Number
- 209-409-0
- Nikkaji
- J6.565J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Melting point
- 40 · 40-42 °C (lit.)
- Boiling point
- 261 °C · 261 °C (lit.)
- Density
- 1.7 g/cm3 · 1.7 g/cm3 (20℃)
- refractive index
- 1.606 · 1.6060 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- powder to crystal
- color
- Light yellow to Amber to Dark green
- Water Solubility
- insoluble
- BRN
- 2044109 · 2044109
- Stability
- Stable. Combustible. Incompatible with strong bases, strong oxidizing agents.
- InChI
- 1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
- InChIKey
- ORPVVAKYSXQCJI-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccccc1Br
- CAS DataBase Reference
- 577 · 577-19-5(CAS DataBase Reference)
- FDA UNII
- 2 NF456XV · QP2NF456XV
- NIST Chemistry Reference
- 1 · Benzene, 1-bromo-2-nitro-(577-19-5)
- EPA Substance Registry System
- o-Bromonitrobenzene (577-19-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 301 · H301+H311+H331-H312-H331-H373-H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P301+P312+P330-P305+P351+P338-P260-P304+P340-P501a
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-22
- Safety Statements
- 36 · 36/37-36/37/39-26-22
- RIDADR
- 3459 · UN 3459 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9040450 · CY9040450
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049085 · 29049085
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 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
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY9040450
- ridadr
- UN 3459 6.1/PG 3
- hs_code
- 29049085
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07,GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-36/37/39-26-22
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301+H311+H331-H312-H331-H373-H302-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P301+P312+P330-P305+P351+P338-P260-P304+P340-P501a
Chemistry & industry
Applications
Uses1-Bromo-2-nitrobenzene may be used in the preparation of: 4-methoxy-2′-nitrodiphenyl ether1-methoxy-3,5-bis-(2-nitro-phenoxy)benzene5-hydroxy-3-methoxy-2′-nitrodiphenyl ether
Uses1-Bromo-2-nitrobenzene is used in organic synthesis. It also can react with 2-methylamino-benzoic acid to get N-methyl-N-(2-nitro-phenyl)-anthranilic acid. And it is also used in the preparation of 4-methoxy-2-nitrodiphenyl ether, 1-methoxy-3,5-bis-(2-nitro-phenoxy)benzene.
General Description1-Bromo-2-nitrobenzene undergoes palladium[0]-mediated Ullmann cross-coupling reaction with a range of β-halo-enals, -enones or -esters to afford the corresponding β-aryl derivatives. Palladium[0]-mediated Ullmann cross-coupling reaction of 1-bromo-2-nitrobenzene with β-bromo-α,β-unsaturated aldehydes is reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers36 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
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Related reactions
133 records
Compound notes
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