CAS 2011-09-8 4,5-Dichloro-2-nitrobenzoic acid (HCID 583642)

Substructure search Find similar structures

Basic information

CAS: 2011-09-8
Standard SMILES: O=C(O)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: SUHYJVCHLDIPIY-UHFFFAOYSA-N
Molecular formula: C7H3Cl2NO4
Average molar mass: 236.01 g/mol
Monoisotopic mass: 234.94391294

Names & identifiers

Preferred name: 4,5-Dichloro-2-nitrobenzoic acid
IUPAC: 4,5-dichloro-2-nitrobenzoic acid
English name: 4,5-Dichloro-2-nitrobenzoic acid
Molecular formula: C7H3Cl2NO4
Molecular weight: 236.01

Names & synonyms

4,5-Dichloro-2-nitrobenzoic acid2011-09-8DTXSID80342657RefChem:285325DTXCID40293737SUHYJVCHLDIPIY-UHFFFAOYSA-NMFCD170153644,5-Dichloro-2-nitrobenzoicacidSCHEMBL39027684,5-dichloro-2-nitro-benzoic acidBS-27950EN300-192368

Show more names

Benzoic acid, 4,5-dichloro-2-nitro-

Database identifiers

CAS: 2011-09-8
PubChem CID: 583642
DTXSID: DTXSID80342657
EC Number: 186-227-7
Nikkaji: J80.361H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 255

Physicochemical properties

Melting point: 165 °C · 165 °C
Boiling point: 379.7 · 379.7±42.0 °C(Predicted)
Density: 1.713 · 1.713±0.06 g/cm3(Predicted)
pka: 1.66 · 1.66±0.25(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.