Basic information
- Standard SMILES
COC(=O)c1ccncc1Cl- InChIKey
UWSWHAPVUHNFKD-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.0087061
Names & identifiers
- Preferred name
- Methyl 3-chloroisonicotinate
- IUPAC
- methyl 3-chloropyridine-4-carboxylate
- English name
- Methyl 3-chloroisonicotinate
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
Methyl 3-chloroisonicotinate98273-79-1methyl 3-chloropyridine-4-carboxylateMFCD099103374-Pyridinecarboxylic acid, 3-chloro-, methyl ester3-Chloropyridine-4-carboxylic acid methyl ester3-chloroisonicotinic acid methyl esterMethyl 3-chloronicotinate3-chloro-4-pyridinecarboxylic acid methyl esterSCHEMBL949750SCHEMBL31598658DTXSID50571497
Show more names
UWSWHAPVUHNFKD-UHFFFAOYSA-NAKOS006310563GS-5006AC-33443SY043110DB-010179DB-026073CS-0038405
Database identifiers
- CAS
98273-79-1- PubChem CID
- 15324397
- DTXSID
DTXSID50571497
Properties
Computed structural properties
- XLogP
- 1.3
- 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
- Boiling point
- 70 · 70-75℃ (0.1 Torr)
- Density
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- refractive index
- 1.53425 · 1.53425 (589.3 nm 20℃)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 0.83 · 0.83±0.18(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H320
- Precautionary statements
- 312 · P312-P264-P305+P351+P338-P337+P313
- HS Code
- 2933399990 · 2933399990
Safety & regulation
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H303-H320
- Precautionary statements
- P312-P264-P305+P351+P338-P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers44 total
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Related reactions
5 records
Linked notes
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