2-(Diethylamino)ethyl 2-chloro-4-nitrobenzoate
Basic information
- CAS
10367-96-1- Standard SMILES
CCN(CC)CCOC(=O)c1ccc([N+](=O)[O-])cc1Cl- InChIKey
FVULGVNITXVIBF-UHFFFAOYSA-N- Molecular formula
- C13H17ClN2O4
- Average molar mass
- 300.74 g/mol
- Monoisotopic mass
- 300.0876847
Names & identifiers
- Preferred name
- 2-(Diethylamino)ethyl 2-chloro-4-nitrobenzoate
- IUPAC
- 2-(diethylamino)ethyl 2-chloro-4-nitrobenzoate
- English name
- Benzoic acid, 2-chloro-4-nitro-, 2-(diethylamino)ethyl ester
- Molecular formula
- C13H17ClN2O4
- Molecular weight
- 300.74
Names & synonyms
10367-96-12-(Diethylamino)ethyl 2-chloro-4-nitrobenzoateProcaine Impurity N2SCHEMBL9319093DTXSID10706920Procaine Impurit 4 HCl2-(Diethylamino)ethyl 2-Chloro-4-Nitrobenzoate HClBenzoic acid, 2-chloro-4-nitro-, 2-(diethylamino)ethyl ester
Database identifiers
- CAS
10367-96-1- PubChem CID
- 53821082
- DTXSID
DTXSID10706920
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 125 · 125-130 °C(Solv: benzene (71-43-2))
- Boiling point
- 162 · 162-163 °C(Press: 0.18 Torr)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- pka
- 9.06 · 9.06±0.25(Predicted)
Chemistry & industry
Applications
UsesDesamino 4-Nitro Chloroprocaine-d4 is an intermediate in the synthesis of Chloroprocaine Hydrochloride-d4 (C380267), the labelled analogue of Chloroprocaine Hydrochloride (C380265), a local anaesthetic compound showing similar effects to Lidocaine.
Upstream & downstream products
Downstream products
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