Basic information
- CAS
38496-18-3- Standard SMILES
O=C(O)c1ccc(Cl)nc1Cl- InChIKey
AJPKQSSFYHPYMH-UHFFFAOYSA-N- Molecular formula
- C6H3Cl2NO2
- Average molar mass
- 192 g/mol
- Monoisotopic mass
- 190.9540837
Overview
2,6-Dichloronicotinic acid is a member of pyridines and an aromatic carboxylic acid.
Names & identifiers
- Preferred name
- 2,6-Dichloronicotinic acid
- IUPAC
- 2,6-dichloropyridine-3-carboxylic acid
- English name
- 2,6-Dichloronicotinic acid
- Molecular formula
- C6H3Cl2NO2
- Molecular weight
- 192
Names & synonyms
2,6-Dichloronicotinic acid2,6-Dichloropyridine-3-carboxylic acidDTXSID50357536RefChem:445470DTXCID00308593609-561-138496-18-32,6-Dichloro-3-pyridinecarboxylic acidMFCD000755833-PYRIDINECARBOXYLIC ACID, 2,6-DICHLORO-CHEBI:194742CS-W002323
Show more names
2,6-dichloro-3-carboxypyridine132453TIMTEC-BB SBB0036252,6-Dichloronicotinic2,6-dichloroniac acidSosimerasib Impurity 12,6-DICHLOROCOTINIC ACID6-Dichloronicotinic acid
HY-W0023232,6-dichloro-pyridine-3-carboxylic acidZ829930522dichloronicotinic acid2,6-dichloronicotinicacid2,6-Dichloro-nicotinic acidA6519AM20070070
Database identifiers
- CAS
38496-18-3- PubChem CID
- 854047
- DTXSID
DTXSID50357536- ChEMBL
CHEMBL5091458- ChEBI
CHEBI:194742- UNII
- T34T3C4C9X
- EC Number
- 609-561-1
- Nikkaji
- J1.403.911B
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 165
Physicochemical properties
- Melting point
- 140 · 140-143 °C(lit.)
- Boiling point
- 351.2 · 351.2±37.0 °C(Predicted)
- Density
- 1.612 · 1.612±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- pka
- 1.77 · 1.77±0.28(Predicted)
- form
- Crystalline Powder
- color
- Off-white or pale yellow
- BRN
- 136114 · 136114
- InChI
- InChI=1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
- InChIKey
- AJPKQSSFYHPYMH-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC(Cl)=CC=C1C(O)=O
- CAS DataBase Reference
- 38496 · 38496-18-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27473
Hazard Classes and CategoriesAcute Tox. 4 (84%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesUsed for preparation of pyridine derivatives as inhibitors of human 11β hydroxysteroid dehydrogenase type 1 enzyme.
Uses2,6-Dichloronicotinic acid is used for preparation of pyridine derivatives as inhibitors of human 11β hydroxysteroid dehydrogenase type 1 enzyme.
Upstream & downstream products
Downstream products
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Additional notes
DefinitionChEBI: 2,6-Dichloronicotinic acid is an aromatic carboxylic acid and a member of pyridines.
Related reactions
147 records
Compound notes
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