Benzoic acid, 4-(3-(2-chloroethyl)-1-triazenyl)-, methyl ester

HCID 149698

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Basic information

CAS: 105633-24-7
Standard SMILES: COC(=O)c1ccc(NN=NCCCl)cc1
InChIKey: CNHWBBKWQQMWEC-UHFFFAOYSA-N
Molecular formula: C10H12ClN3O2
Average molar mass: 241.67 g/mol
Monoisotopic mass: 241.0618043

Names & identifiers

Preferred name: Benzoic acid, 4-(3-(2-chloroethyl)-1-triazenyl)-, methyl ester
IUPAC: methyl 4-[2-(2-chloroethylimino)hydrazinyl]benzoate

Names & synonyms

105633-24-7NIOSH/DG5050000Benzoic acid, 4-(3-(2-chloroethyl)-1-triazenyl)-, methyl esterDG505000003-Chloroethyl-1-(p-methoxycarbonylphenyl)triazeneBenzoic acid, p-(3-(2-chloroethyl)-1-triazeno)-, methyl esterMethyl 4-(3-(2-chloroethyl)-1-triazenyl)benzoateSCHEMBL29393065DTXSID00147227Methyl 4-[(2E)-3-(2-chloroethyl)triaz-2-en-1-yl]benzoate

Database identifiers

CAS: 105633-24-7
PubChem CID: 149698
DTXSID: DTXSID00147227

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 240

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