Ethyl 5-bromopyridine-3-carboxylate
Basic information
- CAS
20986-40-7- Standard SMILES
CCOC(=O)c1cncc(Br)c1- InChIKey
PCPIANOJERKFJI-UHFFFAOYSA-N- Molecular formula
- C8H8BrNO2
- Average molar mass
- 230.06 g/mol
- Monoisotopic mass
- 228.9738406
Names & identifiers
- Preferred name
- Ethyl 5-bromopyridine-3-carboxylate
- IUPAC
- ethyl 5-bromopyridine-3-carboxylate
- English name
- Ethyl 5-bromonicotinate
- Molecular formula
- C8H8BrNO2
- Molecular weight
- 230.06
Names & synonyms
ethyl 5-bromopyridine-3-carboxylateRefChem:595730674-614-8Ethyl 5-bromonicotinate20986-40-75-bromonicotinic acid ethyl ester3-PYRIDINECARBOXYLIC ACID, 5-BROMO-, ETHYL ESTER5-Bromo-3-pyridinecarboxylic Acid Ethyl EsterMFCD00040366Ethyl 5-Bromo-3-pyridinecarboxylateSCHEMBL158686HMS558M07
Show more names
AURORA KA-30285-BromonicotinateTIMTEC-BB SBB0058205-broMo-ethyl sMokeyl 5-broMonicotinateEthyl 5-bromonicotiteEthyl5-Bromonicotinate>Ethyl-5-Bromonicotinate98%Ethyl 5-bromonicotinate,99%
DTXSID101751975-bromo nicotinic acid ethyl esterSTK784022AKOS000265047AC-9471FS-2110SY014061ETHYL5-BROMONICOTINATE
Database identifiers
- CAS
20986-40-7- PubChem CID
- 140785
- DTXSID
DTXSID10175197- EC Number
- 674-614-8
- Nikkaji
- J267.196D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 39 · 39-42 °C
- Boiling point
- 86 · 86-92°C 0,5mm
- Density
- 1.501 · 1.501±0.06 g/cm3(Predicted)
- Flash point
- 86 · 86-92°C/0.5mm
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- 0.94 · 0.94±0.20(Predicted)
- form
- solid
- color
- Red/brown
- BRN
- 131473 · 131473
- InChI
- InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
- InChIKey
- PCPIANOJERKFJI-UHFFFAOYSA-N
- SMILES
- C1=NC=C(Br)C=C1C(OCC)=O
- CAS DataBase Reference
- 20986 · 20986-40-7(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-3637/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesEthyl 5-bromonicotinate is used as a key starting material for the preparation of 5-bromonicotinic acid hydrazide via reaction with a hydrazine hydrate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
101 records
Compound notes
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