Basic information
- CAS
51269-81-9- Standard SMILES
COC(=O)c1cncc(Cl)c1- InChIKey
TVUWLLCWQGXPSH-UHFFFAOYSA-N- Molecular formula
- C7H6ClNO2
- Average molar mass
- 171.58 g/mol
- Monoisotopic mass
- 171.00870611
Names & identifiers
- Preferred name
- Methyl 5-chloropyridine-3-carboxylate
- IUPAC
- methyl 5-chloropyridine-3-carboxylate
- English name
- 5-Chloropyridine-3-carboxylic acid methyl ester
- Molecular formula
- C7H6ClNO2
- Molecular weight
- 171.58
Names & synonyms
51269-81-9methyl 5-chloropyridine-3-carboxylateDTXSID10572627RefChem:356053DTXCID90523399Methyl 5-chloronicotinate5-CHLOROPYRIDINE-3-CARBOXYLIC ACID METHYL ESTERMFCD09702467Methyl-5-chloro NicotinateMethyl5-chloronicotinate5-chloro-nicotinic acid methyl esterMethyl 3-chloropyridine-5-carboxylate
Show more names
5-Chlor-nicotinsaeure-Methylester5-chloro-3-Pyridinecarboxylic acid methyl ester(2S)-2-amino-3-(4-prop-5-enoxyphenyl)propanoicacid
AKOS006331659W11186A8713263-Pyridinecarboxylic acid, 5-chloro-, methyl esterSCHEMBL1032198SCHEMBL1436200SCHEMBL4929123AS-18390
Database identifiers
- CAS
51269-81-9- PubChem CID
- 15421663
- DTXSID
DTXSID10572627
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
- Melting point
- 88 · 88-90 °C
- Boiling point
- 230.4 · 230.4±20.0 °C(Predicted)
- Density
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 0.91 · 0.91±0.20(Predicted)
- color
- White
- InChI
- InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
- InChIKey
- TVUWLLCWQGXPSH-UHFFFAOYSA-N
- SMILES
- C1=NC=C(Cl)C=C1C(OC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933399990 · 2933399990
Safety & regulation
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
8 records
Compound notes
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