3,5-Dichloro-4-ethoxybenzoic acid

HCID 820138

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Basic information

CAS: 41490-08-8
Standard SMILES: CCOc1c(Cl)cc(C(=O)O)cc1Cl
InChIKey: SXYGOCJUQOJEPU-UHFFFAOYSA-N
Molecular formula: C9H8Cl2O3
Average molar mass: 235.06 g/mol

Names & identifiers

Preferred name: 3,5-Dichloro-4-ethoxybenzoic acid
IUPAC: 3,5-dichloro-4-ethoxybenzoic acid
English name: 3,5-Dichloro-4-ethoxybenzoic acid
Molecular formula: C9H8Cl2O3
Molecular weight: 235.06

Names & synonyms

3,5-dichloro-4-ethoxybenzoic acid41490-08-8RefChem:486724888-338-2MFCD03461923AN-979/41104467SCHEMBL1457769SXYGOCJUQOJEPU-UHFFFAOYSA-N3,5-dichloro-4-ethoxy-benzoic acidSBB098356STK520533AKOS001050710

Show more names

Benzoic acid, 3,5-dichloro-4-ethoxy-

DA-24628CS-0192552ST45191363E89687F630280SR-01000035492A1-34469SR-01000035492-1

Database identifiers

CAS: 41490-08-8
PubChem CID: 820138
EC Number: 888-338-2
Nikkaji: J865.125F

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 340.8 · 340.8±37.0 °C(Predicted)
Density: 1.412 · 1.412±0.06 g/cm3(Predicted)
pka: 3.75 · 3.75±0.10(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.