2,5-Dichloro-3-nitrobenzene-1,4-dicarboxylic acid

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Basic information

CAS: 77350-06-2
Standard SMILES: O=C(O)c1cc(Cl)c(C(=O)O)c([N+](=O)[O-])c1Cl
InChIKey: NSJLYUXYIKYXDM-UHFFFAOYSA-N
Molecular formula: C8H3Cl2NO6
Average molar mass: 280.01 g/mol
Monoisotopic mass: 278.93374218

Names & identifiers

Preferred name: 2,5-Dichloro-3-nitrobenzene-1,4-dicarboxylic acid
IUPAC: 2,5-dichloro-3-nitroterephthalic acid

Names & synonyms

77350-06-22,5-dichloro-3-nitrobenzene-1,4-dicarboxylic acidNSC1333822,5-dichloro-3-nitro-benzene-1,4-dicarboxylic acidSCHEMBL11030713DTXSID40299870NSJLYUXYIKYXDM-UHFFFAOYSA-NNSC-1333822,5-dichloro-3-nitro-terephthalic acidDS-003700

Database identifiers

CAS: 77350-06-2
PubChem CID: 280962
DTXSID: DTXSID40299870

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 120 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 356

Related reactions

6 records

New reaction record

HRID 92365As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 685818As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1414130As reactantuspto-grants-1981_02

HRID 1414131As reactantuspto-grants-1981_02

HRID 1759262As reactantuspto-grants-1982_07

HRID 1759263As reactantuspto-grants-1982_07

Compound notes

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