Ethyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoate
Basic information
- CAS
59686-39-4- Standard SMILES
CCOC(=O)c1c(Cl)cc(C)cc1N1CCCC1- InChIKey
MVVDFWZSLCYOPG-UHFFFAOYSA-N- Molecular formula
- C14H18ClNO2
- Average molar mass
- 267.75 g/mol
- Monoisotopic mass
- 267.1026065
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ethyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoate
- IUPAC
- ethyl 2-chloro-4-methyl-6-pyrrolidin-1-ylbenzoate
- English name
- Ethyl 2-chloro-4-methyl-6-tetrahydro-1H-pyrrol-1-ylbenzoate
- Molecular formula
- C14H18ClNO2
- Molecular weight
- 267.75
Names & synonyms
59686-39-4Et-CmpbEthyl 2-chloro-4-methyl-6-(1-pyrrolidinyl)benzoateDTXSID50208377RefChem:138584DTXCID70130868ethyl 2-chloro-4-methyl-6-(pyrrolidin-1-yl)benzoateethyl 2-chloro-4-methyl-6-tetrahydro-1H-pyrrol-1-ylbenzoateethyl 2-chloro-4-methyl-6-pyrrolidin-1-ylbenzoateMFCD00052565Benzoic acid,2-chloro-4-methyl-6-(1-pyrrolidinyl)-, ethyl esterCDS1_000555
Show more names
ETHYL 2-CHLORO-4-METHYL-6-PYRROLIDINOBENZOATEETHYL 2-CHLORO-4-METHYL-6-(1-PYRROLIDINO)BENZOATEBenzoic acid, 2-chloro-4-methyl-6-(1-pyrrolidinyl)-, ethyl ester
Maybridge1_002843Oprea1_409720DivK1c_001595HMS549J05CCG-45436DB-015505CS-0365210ethyl 2-chloro-4-methyl-6-pyrrolidin-1-yl-benzoate
Database identifiers
- CAS
59686-39-4- PubChem CID
- 2776841
- DTXSID
DTXSID50208377
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Melting point
- 78 °C · 78 °C
- Boiling point
- 400.1 · 400.1±45.0 °C(Predicted)
- Density
- 1.181 · 1.181±0.06 g/cm3(Predicted)
- pka
- 3.4 · 3.40±0.40(Predicted)
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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