2,4-Dichloro-3-methyl-5-nitrobenzoic acid

HCID 13657443CAS 103877-66-3

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1c(Cl)c(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIKey: DKZHUGYVUPWYAI-UHFFFAOYSA-N
Molecular formula: C8H5Cl2NO4
Average molar mass: 250.03 g/mol
Monoisotopic mass: 248.959563

Names & identifiers

Preferred name: 2,4-Dichloro-3-methyl-5-nitrobenzoic acid
IUPAC: 2,4-dichloro-3-methyl-5-nitrobenzoic acid

Names & synonyms

2,4-Dichloro-3-methyl-5-nitrobenzoic acid103877-66-3SCHEMBL10540603DTXSID00545981DKZHUGYVUPWYAI-UHFFFAOYSA-N

Database identifiers

CAS: 103877-66-3
PubChem CID: 13657443
DTXSID: DTXSID00545981

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 280

Related reactions

5 records

New reaction record

HRID 34582 reaction equation

HRID 34582As productuspto-grants-1988_08

HRID 34583 reaction equation

HRID 34583As reactantuspto-grants-1988_08

HRID 1381992 reaction equation

HRID 1381992As productuspto-grants-1989_02

HRID 1608349 reaction equation

HRID 1608349As productuspto-grants-1989_09

HRID 2134492 reaction equation

HRID 2134492As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Linked notes

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