Basic information
- Standard SMILES
O=[N+]([O-])c1ccc(Br)nc1- InChIKey
HUUFTVUBFFESEN-UHFFFAOYSA-N- Molecular formula
- C5H3BrN2O2
- Average molar mass
- 202.99 g/mol
- Monoisotopic mass
- 201.93778944
Names & identifiers
- Preferred name
- 2-Bromo-5-nitropyridine
- IUPAC
- 2-bromo-5-nitropyridine
- English name
- 2-Bromo-5-nitropyridine
- Molecular formula
- C5H3BrN2O2
- Molecular weight
- 202.99
Names & synonyms
2-Bromo-5-nitropyridine4487-59-6DTXSID10196327EINECS 224-777-2NSC 73702RefChem:85785DTXCID20118818224-777-2InChI=1/C5H3BrN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-32-bromo-5-nitro-pyridineMFCD000062222-bromo-5-(nitro)pyridine
Show more names
5-nitro-2-TIMTEC-BB SBB0035195-nitro-2-bromopyridin2-BORMO-5-NITROPYRIDINE2-bromo-5-mitropyridine5-Nitro-2-broMopyridinePyridine, 2-bromo-5-nitro-2-BROMO-5-NITROPYRIDINE 97%
HY-W007858AC-9485FG-05082-bromo-5-nitro pyridinePyridine, 2-bromo-5-nitro-; 2-Bromo-5-nitropyridine; 5-Nitro-2-bromopyridine; NSC 73702BCP22145NSC737022-bromo-5-nitro-pyridin
Database identifiers
- CAS
4487-59-6- PubChem CID
- 78240
- DTXSID
DTXSID10196327- EC Number
- 224-777-2
- Nikkaji
- J149.531C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 139 · 139-141 °C (lit.)
- Boiling point
- 145 · 145-147 °C/10 mmHg (lit.)
- Density
- 1.8727 · 1.8727 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- Flash point
- 145 · 145-147°C/10mm
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Chloroform, Hot Methanol
- form
- Crystalline Powder
- pka
- -3.24 · -3.24±0.10(Predicted)
- color
- Light yellow to light brown
- Water Solubility
- Insoluble in water.
- BRN
- 120901 · 120901
- InChI
- InChI=1S/C5H3BrN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H
- InChIKey
- HUUFTVUBFFESEN-UHFFFAOYSA-N
- SMILES
- C1(Br)=NC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 4487 · 4487-59-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 301 · P301+P310+P330-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 26 · 26-37/39-22-36
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Keep Cold
- HazardClass
- IRRITANT, IRRITANT-HARMFUL
- PackingGroup
- III
- HS Code
- 29333990 · 29333990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 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
GHS classification
GHS Classification
Danger
H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (88.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29333990
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-37/39-22-36
- hazard_class
- IRRITANT, IRRITANT-HARMFUL
- 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
- H301-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. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P301+P310+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Bromo-5-nitropyridine was used in preparation of boc-protected (piperazin-1-ylmethyl)biaryls via microwave-mediated Suzuki-Miyaura coupling with (boc-piperazin-1-ylmethyl)phenylboronic acid pinacol esters. It was also used in the synthesis of 2-pyridyl analogs. Substituted 5-nitro-2-ethynylpyridines were synthesized by the Sonogashira reaction of 2-bromo-5-5-nitropyridine with terminal acetylenes.
Upstream & downstream products
Upstream raw materials
Downstream products
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