Benzoic acid, 4-[[bis(2-chloroethyl)amino]methyl]-

HCID 425503

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 62642-65-3
Standard SMILES: O=C(O)c1ccc(CN(CCCl)CCCl)cc1
InChIKey: WEUPMYMFLVXLJP-UHFFFAOYSA-N
Molecular formula: C12H15Cl2NO2
Average molar mass: 276.16 g/mol
Monoisotopic mass: 275.0479841

Names & identifiers

Preferred name: Benzoic acid, 4-[[bis(2-chloroethyl)amino]methyl]-
IUPAC: 4-[bis(2-chloroethyl)aminomethyl]benzoic acid

Names & synonyms

62642-65-3Benzoic acid, 4-[[bis(2-chloroethyl)amino]methyl]-SCHEMBL7470522DTXSID80329983WEUPMYMFLVXLJP-UHFFFAOYSA-N4-[N,N-Bis(2-chloroethyl)aminomethyl]benzoic acid4-{[BIS(2-CHLOROETHYL)AMINO]METHYL}BENZOIC ACID

Database identifiers

CAS: 62642-65-3
PubChem CID: 425503
DTXSID: DTXSID80329983

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 225

Related reactions

4 records

New reaction record

HRID 141481As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1458681As productuspto-grants-1998_12

HRID 1458682As reactantuspto-grants-1998_12

HRID 2148529As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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