Pentafluorobenzoic acid (HCID 11770)

Überblick

Pentafluorobenzoic acid is a perfluorinated compound. It is functionally related to a benzoic acid.

Namen und Bezeichner

Bevorzugter Name: Pentafluorobenzoic acid
IUPAC: 2,3,4,5,6-pentafluorobenzoic acid
Lokaler Name: Pentafluorbenzoesaeure
Englischer Name: Pentafluorobenzoic acid
Summenformel: C7HF5O2
Molmasse: 212.07

Namen und Synonyme

Pentafluorobenzoic acid602-94-82,3,4,5,6-Pentafluorobenzoic acidPerfluorobenzoic acidBENZOIC ACID, PENTAFLUORO-B4JCP8R5GJDTXSID4060527NSC-88337CHEBI:46796RefChem:859803DTXCID7042772210-026-6

Weitere Namen anzeigen

2,3,4,5,6-pentafluoropropane acidPENTAFLRARECHEM AL BO 0017Pentafluorobenzoic aentafluorobenzoic acidpentafluoro-benzoicaciPPENTAFLUOROBENZOIC ACID

C7HF5O22,3,4,5,6-PentafluorobenzoicacidMFCD00002406BRN 2054395SCHEMBL2039154-09-00-00956 (Beilstein Handbook Reference)2,3,4,5,6-Pentafluorobenzoic acid, 99%P0806

Datenbank-Bezeichner

CAS: 602-94-8
PubChem CID: 11770
DTXSID: DTXSID4060527
ChEMBL: CHEMBL3092378
ChEBI: CHEBI:46796
UNII: B4JCP8R5GJ
EC Number: 210-026-6
Nikkaji: J43.496E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 220

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

Boiling Point220 °C @760 [mm Hg]

Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6 Einträge

Negative

0.61

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-102 °C (lit.)
Siedepunkt: 220 °C · 220 °C (lit.)
Dichte: 1 · 1,944 g/cm3
Flammpunkt: 219 · 219-221°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Soluble), Methanol (Slightly)
pka: 1.75 · 1.75(at 25℃)
Aggregatzustand: crystal
Farbe: white
BRN: 2054395 · 2054395
InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F
CAS Datenbank: 602 · 602-94-8(CAS DataBase Reference)
NIST chemische Informationen: Benzoic acid, pentafluoro-(602-94-8)
EPA chemische Informationen: Benzoic acid, pentafluoro- (602-94-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (67.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, pentafluoro-

Hazards SummaryCauses rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 178 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2,3,6-Trichlorobenzoic acid.

Hazard Classes and CategoriesAcute Tox. 3 (67.2%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

0.58 [mg/m3]

6.4 [mg/m3]

39 [mg/m3]

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29163900
RTECS-Nr.: DH6195000
risk_code: 25-36/37/38
Toxizität: LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68
hazard_code: T,Xi
safety_code: 26-45-36/37/39-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

UsesSynthetic Polymer MALDI Matrix Compounds

General Manufacturing InformationBenzoic acid, 2,3,4,5,6-pentafluoro-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenPentafluorobenzoic acid serves as a precursor in the development of antibacterial and antimicrobial drugs such as sparfloxacin and rufloxacin[1]. It acts as a reagent for synthesizing 1H,1H,7H-dodecafluoroheptyl pentafluorobenzoate from 1H,1H,7H-dodecafluoro-1-heptanol, utilizing DMAP and EDCI in dichloromethane at room temperature[2].