5-Bromo-2-fluorobenzoic acid

HCID 2736315CAS 146328-85-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cc(Br)ccc1F
InChIKey: PEXAZYDITWXYNJ-UHFFFAOYSA-N
Summenformel: C7H4BrFO2
Durchschnittliche Molmasse: 219,01 g/mol
Monoisotopische Masse: 217,93787

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-fluorobenzoic acid
IUPAC: 5-bromo-2-fluorobenzoic acid
Englischer Name: 5-Bromo-2-fluorobenzoic acid
Summenformel: C7H4BrFO2
Molmasse: 219.01

Namen und Synonyme

5-Bromo-2-fluorobenzoic acid146328-85-0DTXSID20371269RefChem:102126DTXCID30322303604-519-9630-182-25-bromo-2-fluoro-benzoic Acid2-fluoro-5-bromobenzoic acidBenzoic acid, 5-bromo-2-fluoro-MFCD001434233-bromo-6-fluorobenzoic acid

Weitere Namen anzeigen

CAS:146328-85-0BUTTPARK 19\01-67RARECHEM AL BO 07575-Bromo-2-fluorobenzoic5-Bromo-2-fluorobenzoic aicd2-Bromo-2-fluorobenzoic acid5-Bromo-2-fluorobenzoicacid97%5-Bromo-2-fluorobenzoicAcid>

SCHEMBL25545-Bromo-2-fluorobenzoicacidSCHEMBL30722862SBB0634485-Bromo-2-fluorobenzoic acid, 97%AKOS001309986AB03871AC-3912

Datenbank-Bezeichner

CAS: 146328-85-0
PubChem CID: 2736315
DTXSID: DTXSID20371269
EC Number: 604-519-9、630-182-2
Nikkaji: J766.764G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 141 · 141-145 °C (lit.)
Siedepunkt: 296.5 · 296.5±25.0 °C(Predicted)
Dichte: 1.789 · 1.789±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.88 · 2.88±0.10(Predicted)
Farbe: White to Light yellow to Light orange
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: PEXAZYDITWXYNJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1F
CAS Datenbank: 146328 · 146328-85-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 Categories · 2 Einträge

Acute Tox. 3 (93.2%)；Eye Irrit. 2A (11.4%)

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

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22
hazard_code: Xn,Xi
safety_code: 26
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral