Benzoic acid, p-(N-(2-chloroethyl)-N-ethylamino)-

HCID 16285

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Basic information

CAS: 2045-21-8
Standard SMILES: CCN(CCCl)c1ccc(C(=O)O)cc1
InChIKey: ULODYZDCGAFRDQ-UHFFFAOYSA-N
Molecular formula: C11H14ClNO2
Average molar mass: 227.69 g/mol
Monoisotopic mass: 227.0713064

Names & identifiers

Preferred name: Benzoic acid, p-(N-(2-chloroethyl)-N-ethylamino)-
IUPAC: 4-[2-chloroethyl(ethyl)amino]benzoic acid
English name: 4-[2-Chloroethyl(ethyl)amino]benzoic acid
Molecular formula: C11H14ClNO2
Molecular weight: 227.69

Names & synonyms

2045-21-8BRN 2808660BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)-p-((2-Chloroethyl)ethylamino)benzoic acidDTXSID10174403RefChem:327850DTXCID10968944-[2-chloroethyl(ethyl)amino]benzoic acid4-[N-Ethyl,N-(2-chloroethyl)amino]benzoic acid4-[(2-chloroethyl)(ethyl)amino]benzoic acidSCHEMBL7471413ULODYZDCGAFRDQ-UHFFFAOYSA-N

Show more names

Benzoic acid, 4-[(2-chloroethyl)ethylamino]-

Database identifiers

CAS: 2045-21-8
PubChem CID: 16285
DTXSID: DTXSID10174403
Nikkaji: J41.198A

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 203

Related reactions

2 records

New reaction record

HRID 1143700As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1458724As productuspto-grants-1998_12

Compound notes

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