2,4,5-Trifluoro-3-methoxybenzoic acid

HCID 2733970CAS 112811-65-1

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Grundinformationen

Standard-SMILES: COc1c(F)c(F)cc(C(=O)O)c1F
InChIKey: YVJHZWWMKFQKDC-UHFFFAOYSA-N
Summenformel: C8H5F3O3
Durchschnittliche Molmasse: 206,12 g/mol
Monoisotopische Masse: 206,0190785

Namen und Bezeichner

Bevorzugter Name: 2,4,5-Trifluoro-3-methoxybenzoic acid
IUPAC: 2,4,5-trifluoro-3-methoxybenzoic acid
Englischer Name: 2,4,5-Trifluoro-3-methoxybenzoic acid
Summenformel: C8H5F3O3
Molmasse: 206.12

Namen und Synonyme

2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-1RefChem:82023622-891-03-methoxy-2,4,5-trifluorobenzoic acid11281-65-52,4,5-trifluoro-3-methoxy-benzoic AcidMFCD001532012,4,5-tris(fluoranyl)-3-methoxy-benzoic acidMoxidectin Impurity 52,4,5-Trifluoro-m-anisic AcidMoxifloxacin Impurity 45

Weitere Namen anzeigen

Moxifloxacin Impurity Ⅳ2,4,5-Trifluoro-3-Methoxyuoro-3-methoxybenzoic acid3-Methoxyl-2,4,5-TrfluorbenzylAcid3-Methoxy-2,4,5-trifluoroenzoic acid3-Methoxy-2,4,5-trifluorobenzoicacid98%2,4,5-Tetrafluoro-3-methoxybenzoic acidBenzoic acid,2,4,5-trifluoro-3-Methoxy-2,4,5-Trifluoro-3-methoxybenzoic acid 95%3-METHOXY-2,4,5-TRIFLUOROBENZOYL CHLORIDE

2,4,5-trifluoro-3-methoxy benzoic acidBenzoic acid, 2,4,5-trifluoro-3-methoxy-SYASCHEMBL607945YVJHZWWMKFQKDC-UHFFFAOYSA-NDTXSID901286858Moxifloxacin Impurity cent currencySBB063543

Datenbank-Bezeichner

CAS: 112811-65-1
PubChem CID: 2733970
DTXSID: DTXSID901286858
EC Number: 601-207-4、622-891-0
Nikkaji: J1.630.846C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 224

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-112 °C(lit.)
Siedepunkt: 284.3 · 284.3±35.0 °C(Predicted)
Dichte: 1.472 g/mL · 1.472 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.503(lit.)
Flammpunkt: 126 °F · 126 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.75 · 2.75±0.10(Predicted)
Farbe: White to Almost white
BRN: 7428474 · 7428474
InChI: InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
InChIKey: YVJHZWWMKFQKDC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(OC)=C1F
CAS Datenbank: 112811 · 112811-65-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): 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 46 reports by companies from 6 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1760 8/PG 2
hs_code: 29189900
risk_code: 34-36/37/38
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-36

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,4,5-Trifluoro-3-methoxybenzoic acid may be used as a precursor for the preparation of quinolone derivatives. It may also be used to synthesize 1-(carboxymethyl)-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid and triaqua (1,10-phenanthroline-κ2N, N′)(2, 4, 5-trifluoro-3-methoxybenzoato-κO1) cobalt (II) 2, 4, 5-trifluoro-3-methoxybenzoate.