4-Ethoxy-2,3-difluorobenzoic acid

HCID 2769400CAS 124728-45-6

Substructure search Find similar structures

Basic information

Standard SMILES: CCOc1ccc(C(=O)O)c(F)c1F
InChIKey: KMFHBAZUQFJVKK-UHFFFAOYSA-N
Molecular formula: C9H8F2O3
Average molar mass: 202.15 g/mol
Monoisotopic mass: 202.04415044

Names & identifiers

Preferred name: 4-Ethoxy-2,3-difluorobenzoic acid
IUPAC: 4-ethoxy-2,3-difluorobenzoic acid
English name: 2,3-DIFLUORO-4-ETHOXYBENZOIC ACID
Molecular formula: C9H8F2O3
Molecular weight: 202.16

Names & synonyms

4-ethoxy-2,3-difluorobenzoic acid124728-45-62,3-Difluoro-4-ethoxybenzoic acid875664-49-6DTXSID10377710RefChem:522587DTXCID20328738630-101-0642-484-1Benzoic acid, 4-ethoxy-2,3-difluoro-MFCD02258849Benzoic acid, 4-ethoxy-2,3-difluoro- (9CI)

Show more names

5-ethoxy-2,3-difluorobenzoic acidBenzoic acid, 5-ethoxy-2,3-difluoro-

4-Carboxy-2,3-difluorophenetole4-ethoxy-2,3-difluoro-benzoic Acid2,3-DIFLUORO-4-ETHOXYBENZOICACID4-Ethoxy-2,3-difluoro benzoic acidSCHEMBL7049764-ethoxy-2,3-difluorobenzoicacid4-Ethoxy-23-difluorobenzoic acidKMFHBAZUQFJVKK-UHFFFAOYSA-N

Database identifiers

CAS: 124728-45-6、875664-49-6
PubChem CID: 2769400
DTXSID: DTXSID10377710
EC Number: 630-101-0、642-484-1

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 210

Physicochemical properties

Boiling point: 301.201 · 301.201±37.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.34 · 1.340±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 2.832 · 2.832±0.10(predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Hazard Note: Irritant

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362