Basic information
- CAS
29241-62-1- Standard SMILES
O=C(O)c1cnc(Cl)c(Br)c1- InChIKey
DXEUARPQHJXMII-UHFFFAOYSA-N- Molecular formula
- C6H3BrClNO2
- Average molar mass
- 236.45 g/mol
- Monoisotopic mass
- 234.90356812
Names & identifiers
- Preferred name
- 5-Bromo-6-chloropyridine-3-carboxylic acid
- IUPAC
- 5-bromo-6-chloropyridine-3-carboxylic acid
- English name
- 5-Bromo-6-chloronicotinic acid
- Molecular formula
- C6H3BrClNO2
- Molecular weight
- 236.45
Names & synonyms
5-bromo-6-chloropyridine-3-carboxylic acidRefChem:533812681-683-85-bromo-6-chloronicotinic acid29241-62-13-Pyridinecarboxylic acid, 5-bromo-6-chloro-5-bromo-6-chloro-nicotinic acidMFCD019270985-bromo-6-chloro-3-pyridinecarboxylic acidSCHEMBL439096AKOS005071440CS-W002863
Show more names
5-Bromo-6-Chloro Niacin5-Bromo-6-chloronicotinicAcid>5-Bromo-6-chloronicotinic acid 97%5-Bromo-6-chloronicotinic acid ,97%5-Bromo-6-chloronicotinic acidCHLORIDE5-bromo-6-chloropyridine-3-carboxylate5-Bromo-6-chloronicotinic ac+D33:D37id5-bromo-6-chloropyridine-3-carboxylicaci5-Bromo-6-chloro-3-pyridinecarboxylicacid
NSC-142311B4355EN300-1987938W-0257Z12691564355-bromo-6-chloronicotinicacidNSC142311W97MD8T7UD
Database identifiers
- CAS
29241-62-1
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 166 · 166-168°C
- Boiling point
- 370 · 370.0±42.0 °C(Predicted)
- Density
- 1.917 · 1.917±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 2.85 · 2.85±0.10(Predicted)
- color
- White to Light yellow
- InChI
- InChI=1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
- InChIKey
- DXEUARPQHJXMII-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C(Br)C=C1C(O)=O
- CAS DataBase Reference
- 29241 · 29241-62-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (88.9%)
Safety data
- hs_code
- 29333990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/38
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-Bromo-6-chloronicotinic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
171 records
Compound notes
Loading…