Benzoic acid, m-(bis(2-chloroethyl)amino)-, isopropyl ester

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Basic information

CAS: 24813-10-3
Standard SMILES: CC(C)OC(=O)c1cccc(N(CCCl)CCCl)c1
InChIKey: XOIHXTHJKDKFSV-UHFFFAOYSA-N
Molecular formula: C14H19Cl2NO2
Average molar mass: 304.2 g/mol
Monoisotopic mass: 303.0792842

Names & identifiers

Preferred name: Benzoic acid, m-(bis(2-chloroethyl)amino)-, isopropyl ester
IUPAC: propan-2-yl 3-[bis(2-chloroethyl)amino]benzoate
English name: m-[Bis(2-chloroethyl)amino]benzoic acid isopropyl ester
Molecular formula: C14H19Cl2NO2
Molecular weight: 304.21

Names & synonyms

m-(Bis(2-chloroethyl)amino)benzoic acid isopropyl esterBRN 2747841BENZOIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-, ISOPROPYL ESTER24813-10-3DTXSID60179509RefChem:327723DTXCID70102000propan-2-yl 3-[bis(2-chloroethyl)amino]benzoatem-[Bis(2-chloroethyl)amino]benzoic acid isopropyl esterBenzoic acid, 3-[bis(2-chloroethyl)amino]-, 1-methylethyl ester

Database identifiers

CAS: 24813-10-3
PubChem CID: 32677
DTXSID: DTXSID60179509
Nikkaji: J73.874C

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 268

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Compound notes

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