CAS 40134-18-7 Methyl 2-chloronicotinate (HCID 819931)

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Basic information

CAS: 40134-18-7
Standard SMILES: COC(=O)c1cccnc1Cl
InChIKey: MYGAJZBZLONIBZ-UHFFFAOYSA-N
Molecular formula: C7H6ClNO2
Average molar mass: 171.58 g/mol
Monoisotopic mass: 171.00870611

Names & identifiers

Preferred name: Methyl 2-chloronicotinate
IUPAC: methyl 2-chloropyridine-3-carboxylate
English name: METHYL 2-CHLORONICOTINATE
Molecular formula: C7H6ClNO2
Molecular weight: 171.58

Names & synonyms

Methyl 2-chloronicotinate40134-18-73-PYRIDINECARBOXYLIC ACID, 2-CHLORO-, METHYL ESTEREINECS 254-805-9DTXSID80193161RefChem:814323DTXCID90115652254-805-9Methyl 2-chloropyridine-3-carboxylate2-Chloronicotinic Acid Methyl EsterMFCD01318629methyl chloronicotinate

Show more names

METHYL 2-CHLORONICOTMETHYL-2-CHLONICOTINATEMethyl 2-chloronicotiteMehyl 2-ChloronicotinateMethyl2-Chloronicotinate>Methyl 2-chloronicotinate 98%

2-Chloro-nicotinic acid methyl esterMethyl 2-Chloro-3-pyridinecarboxylatemethyl 2-chloropyridin-3-carboxylateCS-W022806PB127392-chloro-pyridine-3-carboxylic acid methyl esterMETHYL2-CHLORONICOTINATE2-Chloro-3-pyridinecarboxylic acid methyl ester

Database identifiers

CAS: 40134-18-7
PubChem CID: 819931
DTXSID: DTXSID80193161
EC Number: 254-805-9
Nikkaji: J258.416F

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Boiling point: 150 °C/1 · 150 °C/1 mmHg
Density: 1.314 g/mL · 1.314 g/mL at 25 °C
refractive index: 20 · n 20/D 1.537
Flash point: 110 °C · 110 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
pka: -1.39 · -1.39±0.10(Predicted)
color: Colorless
CAS DataBase Reference: 40134 · 40134-18-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P405-P501a-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2A (100%)

Safety data

wgk: 3
hs_code: 2933399990
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P405-P501a-P305+P351+P338

Chemistry & industry

Applications · 2 items

DescriptionMethyl 2-chloronicotinate is used in proteomics studies.

UsesMethyl 2-chloronicotinate serves as a precursor for synthesizing the key intermediate of riociguat via cyclization with hydrazine hydrate, and reacts with morpholine to produce 2-morpholinonicotinic acid[6][7]. It acts as a reagent in the palladium-catalyzed N-arylation of amides during the synthesis of CXCR3 antagonists[8].