2,3,4,5-Tetrafluorobenzoic acid

HCID 297549

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Grundinformationen

CAS: 1201-31-6
Standard-SMILES: O=C(O)c1cc(F)c(F)c(F)c1F
InChIKey: SFKRXQKJTIYUAG-UHFFFAOYSA-N
Summenformel: C7H2F4O2
Durchschnittliche Molmasse: 194,08 g/mol
Monoisotopische Masse: 193,99909218

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2,3,4,5-Tetrafluorobenzoic acid
IUPAC: 2,3,4,5-tetrafluorobenzoic acid
Englischer Name: 2,3,4,5-Tetrafluorobenzoic acid
Summenformel: C7H2F4O2
Molmasse: 194.08

Namen und Synonyme

2,3,4,5-Tetrafluorobenzoic acid1201-31-6Benzoic acid, 2,3,4,5-tetrafluoro-DTXSID80304992RefChem:812482,3,4,5-tetra FBADTXCID20256123601-673-92,3,4,5-tetrafluoro benzoic acidMFCD000096132,3,4,5-TetrafluorobenzoicacidBenzoic acid, tetrafluoro-

Weitere Namen anzeigen

RARECHEM AL BO 04525-Tetrafluorobenzoic acid2,3,4,5-TETARFLUOROBENZOIC ACID3,4,5,6-Tetrafluorobenzoic acid2,3,4,5- fourfluoro benzoic acidTETRAFLUORO(2,3,4,5-)BENZOIC ACID

2,3,4,5-Tetrafluorobezoic acidNSC168728Tetrafluorobenzoic acid2,3,4,5-TetrafluorobenzoicSCHEMBL503374SCHEMBL1899702SCHEMBL7896496SCHEMBL29816825

Datenbank-Bezeichner

CAS: 1201-31-6、374675-23-7
PubChem CID: 297549
DTXSID: DTXSID80304992
EC Number: 601-673-9
Nikkaji: J106.002C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 85 · 85-87 °C (lit.)
Siedepunkt: 135 · 135-137 °C(Press: 23 Torr)
Dichte: 1.5165 · 1.5165 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 2.53 · 2.53±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
BRN: 2052670 · 2052670
InChI: InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKey: SFKRXQKJTIYUAG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(F)=C1F
CAS Datenbank: 1201 · 1201-31-6(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2,3,4,5-tetrafluoro- (1201-31-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,3,4,5-tetrafluoro-: ACTIVE

Anwendungen

Verwenden2,3,4,5-Tetrafluorobenzoic Acid is used in the synthesis of diterpenoid analogs as antitumor compounds. Also used in the synthesis of novel quinoline lactones.