Basic information
- CAS
73781-91-6- Standard SMILES
COC(=O)c1ccc(Cl)nc1- InChIKey
RMEDXVIWDFLGES-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.0087061
Names & identifiers
- Preferred name
- Methyl 6-chloropyridine-3-carboxylate
- IUPAC
- methyl 6-chloropyridine-3-carboxylate
- English name
- Methyl 6-chloronicotinate
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
Methyl 6-chloropyridine-3-carboxylateRefChem:817377628-797-6Methyl 6-chloronicotinate73781-91-66-Chloronicotinic Acid Methyl EsterMethyl 2-chloropyridine-5-carboxylateMFCD000234203-Pyridinecarboxylic acid, 6-chloro-, methyl esterMethyl 6-Chloro-3-pyridinecarboxylate2-Chloro-5-(methoxycarbonyl)pyridineNSC-78316
Show more names
methyl 6-chloronicotinatTIMTEC-BB SBB005815Methyl 6-chloronicotoropyridine-3-carboxyLMethyl 6-chloronicotiteAcetamiprid impurities6Methyl6-Chloronicotinate>
Methyl6-chloronicotinateMethyl-6-chloronicotinatemethyl 6-chloronicotinoatemethyl 6-chloro-nicotinatemethyl-6-chloro-nicotinate6-Chloro-3-pyridinecarboxylic Acid Methyl Ester6-chloropyridine-3-carboxylic acid methyl esterSCHEMBL64640
Database identifiers
- CAS
73781-91-6- PubChem CID
- 254249
- DTXSID
DTXSID00291810- UNII
- 6S53V9G6TP
- EC Number
- 628-797-6
- Nikkaji
- J307.924D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 86 · 86-90 °C(lit.)
- Boiling point
- 231.8 · 231.8±20.0 °C(Predicted)
- Density
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- pka
- -2.07 · -2.07±0.10(Predicted)
- form
- Solid
- color
- Off-White to Pale Yellow
- BRN
- 128648 · 128648
- InChI
- InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
- InChIKey
- RMEDXVIWDFLGES-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=CC=C1C(OC)=O
- CAS DataBase Reference
- 73781 · 73781-91-6(CAS DataBase Reference)
- NIST Chemistry Reference
- 6 · Methyl 6-chloronicotinate(73781-91-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36-36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Sens. 1
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)；Skin Sens. 1 (88.9%)；Eye Irrit. 2A (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 6-chloronicotinate is used as building block in chemical synthesis. Attributes Development Product Contact
UsesMethyl 6-Chloronicotinate is used in the determination of Acetamiprid (A150800) and its metabolites in crop and soil.
Preparation methods
PreparationDBDMH (20 mmol) was added in portions to a mixture of 1b (5 mmol) and methanol (30 mL). The reaction was carried out at room temperature. After stirring the mixture for 12 hours, the methanol was evaporated under vacuum. The residue was dissolved in methyl tert-butyl ether (MTBE) (30 mL) and washed with water (3 × 30 mL). The organic extract was dried over anhydrous MgSO4, filtered, and concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, petroleum ether/ethyl acetate, 30:1) to give Methyl 6-chloronicotinate: a white solid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
311 records
Compound notes
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