2,3,4,5,6-Pentafluorbenzylalkohol

2,3,4,5,6-Pentafluorobenzyl Alcohol

HCID 9923CAS 440-60-8

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Grundinformationen

Standard-SMILES: OCc1c(F)c(F)c(F)c(F)c1F
InChIKey: PGJYYCIOYBZTPU-UHFFFAOYSA-N
Summenformel: C7H3F5O
Durchschnittliche Molmasse: 198,09 g/mol
Monoisotopische Masse: 198,01040582

Überblick

2,3,4,5,6-pentafluorobenzyl alcohol is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.

Namen und Bezeichner

Bevorzugter Name: 2,3,4,5,6-Pentafluorobenzyl Alcohol
IUPAC: (2,3,4,5,6-pentafluorophenyl)methanol
Lokaler Name: 2,3,4,5,6-Pentafluorbenzylalkohol
Englischer Name: 2,3,4,5,6-Pentafluorobenzyl alcohol
Summenformel: C7H3F5O
Molmasse: 198.09

Namen und Synonyme

2,3,4,5,6-Pentafluorobenzyl alcohol440-60-8(Perfluorophenyl)methanolPentafluorobenzyl alcohol(2,3,4,5,6-Pentafluorophenyl)methanol(Pentafluorophenyl)methanolBenzenemethanol, 2,3,4,5,6-pentafluoro-FYY8AJK1SPNSC-97003CHEBI:44903DTXSID001960135FBzOH

Weitere Namen anzeigen

(Hydroxymethyl)peRARECHEM AL BD 0017pentaflurobenzenenitrilePENTAFLUOROPHENYLMETHANOLPentafluorobenzylAlcohol>Pentafluorobenzylalcohol,98%N-butyl-7-methyl-6-purinaminePentafluorobenzyl alcohol 98%

RefChem:81228DTXCID10118504207-126-7(Hydroxymethyl)pentafluorobenzeneMFCD00004602NSC 97003Maybridge3_000177BENZYL ALCOHOL, 2,3,4,5,6-PENTAFLUORO-

Datenbank-Bezeichner

CAS: 440-60-8
PubChem CID: 9923
DTXSID: DTXSID00196013
ChEBI: CHEBI:44903
UNII: FYY8AJK1SP
EC Number: 207-126-7
Nikkaji: J150.865B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 162

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-38 °C(lit.)
Siedepunkt: 114 · 114-115 °C60 mm Hg(lit.)
Dichte: 1.4485 · 1.4485 (estimate)
Flammpunkt: 190 °F · 190 °F
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 13.07 · 13.07±0.10(Predicted)
Farbe: White
BRN: 2052669 · 2052669
InChI: InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
InChIKey: PGJYYCIOYBZTPU-UHFFFAOYSA-N
SMILES: C1(CO)=C(F)C(F)=C(F)C(F)=C1F
CAS Datenbank: 440 · 440-60-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3,4,5,6-Pentafluorobenzyl alcohol(440-60-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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)

Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.