2,5-Dichloropyridine-3-carboxylic acid

HCID 2736085
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
59782-85-3
Standard SMILES
O=C(O)c1cc(Cl)cnc1Cl
InChIKey
SXQSMLIMBNMUNB-UHFFFAOYSA-N
Molecular formula
C6H3Cl2NO2
Average molar mass
192 g/mol
Monoisotopic mass
190.9540837

Names & identifiers

Preferred name
2,5-Dichloropyridine-3-carboxylic acid
IUPAC
2,5-dichloropyridine-3-carboxylic acid
English name
2,5-Dichloronicotinic acid
Molecular formula
C6H3Cl2NO2
Molecular weight
192

Names & synonyms

2,5-dichloropyridine-3-carboxylic AcidRefChem:444348692-370-02,5-Dichloronicotinic acid59782-85-32,5-dichloronicotinicacidMFCD018619793-PYRIDINECARBOXYLIC ACID, 2,5-DICHLORO-SCHEMBL915781DTXSID50371116AKOS0050711482,5-Dichloronicotinic acid, AldrichCPR
Show more names
2,5-Dichloronicotini2,5-DichloronicotinicAci2,5-DICHLORONICOTNIC ACID2,5-Dichloronicoinic acid2,5-DICHLORONICITONIC ACID2,5-DICHOLRONICOTINIC ACID2,5-DiMethyl-nicotinic acid2,5-DichloronicotinicAcid>2,5-Dichloronicotinicacid,98%
EN300-134315AM808270SCHEMBL29378297SXQSMLIMBNMUNB-UHFFFAOYSA-NCL0015SBB065552AC-4668CS-W002845

Database identifiers

CAS
59782-85-3
PubChem CID
2736085
DTXSID
DTXSID50371116
EC Number
692-370-0
Nikkaji
J90.062A

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

Physicochemical properties

Melting point
154 · 154-155°C
Boiling point
323.7 · 323.7±37.0 °C(Predicted)
Density
1.61 · 1.61
storage temp.
Inert atmosphere,Room Temperature
solubility
soluble in Methanol
pka
1.63 · 1.63±0.25(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk
3
hs_code
2933399990
risk_code
22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Applications

Uses2,5-Dichloronicotinic acid can be used in pharmaceutical synthesis.

Preparation methods · 1 item

PreparationIn an aprotic solvent, 3-cyanopyridine and a solid halogenating reagent are added, and the mixture is heated to 50-150℃ for 6-30 hours. An extractant, water, and a reducing agent are added, and the mixture is stirred for 10-30 minutes. The pH is adjusted to alkaline with an alkaline solution, and the organic phase is concentrated. The organic phase is dissolved in a polar solvent, and water is added dropwise to precipitate a solid. The solid is collected by filtration. Concentrated hydrochloric acid is added to the solid, and the mixture is heated to 95-100℃ for 30-60 minutes. The pH is adjusted to 1-4 with an alkaline solution, precipitating a white solid to obtain 5-halogenated nicotinic acid. The synthesis of 2,5-dichloronicotinic acid can be attempted by changing the halogenating reagent used in the synthesis.

Upstream & downstream products

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]

Related reactions

48 records
New reaction record

Compound notes

Loading…