2-Chloro-4,6-dimethylpyridine-3-carboxylic acid
Basic information
- CAS
66662-48-4- Standard SMILES
Cc1cc(C)c(C(=O)O)c(Cl)n1- InChIKey
CXNWZXGXVPYAST-UHFFFAOYSA-N- Molecular formula
- C8H8ClNO2
- Average molar mass
- 185.61 g/mol
- Monoisotopic mass
- 185.0243562
Names & identifiers
- Preferred name
- 2-Chloro-4,6-dimethylpyridine-3-carboxylic acid
- IUPAC
- 2-chloro-4,6-dimethylpyridine-3-carboxylic acid
- English name
- 2-Chloro-4,6-dimethyl-3-pyridinecarboxylic acid
- Molecular formula
- C8H8ClNO2
- Molecular weight
- 185.61
Names & synonyms
2-chloro-4,6-dimethylpyridine-3-carboxylic acidRefChem:468794691-987-22-Chloro-4,6-dimethylnicotinic acid66662-48-42-Chloro-4,6-dimethyl-3-pyridinecarboxylic acidMFCD021100822-Chloro-4,6-dimethylnicotinicacid3-Pyridinecarboxylic acid, 2-chloro-4,6-dimethyl-2-Chloro-4,6-dimethyl-nicotinic acidMLS000760879SCHEMBL3340047
Show more names
2-chloro-4,6-dimethylpyridine-3-carboxylicaci2-Chloro-4,6-dimethyl-3-pyridinecarboxylic acid ISO 9001：2015 REACH
CHEMBL1567083SCHEMBL29898229DTXSID20343643HMS1778P11HMS2731A134,6-dimethyl-2-chloronicotinic acidSBB042101AKOS000270550
Database identifiers
- CAS
66662-48-4- PubChem CID
- 591127
- DTXSID
DTXSID20343643- ChEMBL
CHEMBL1567083- EC Number
- 691-987-2
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
Solubility>27.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 139 · 139-140 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 342.3 · 342.3±37.0 °C(Predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.11 · 2.11±0.38(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- HS Code
- 2933399990 · 2933399990
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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