3-Fluoro-5-methylbenzeneboronic acid

HCID 19261265

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Grundinformationen

CAS: 850593-06-5
Standard-SMILES: Cc1cc(F)cc(B(O)O)c1
InChIKey: QQPLHUGOUZKARP-UHFFFAOYSA-N
Summenformel: C7H8BFO2
Durchschnittliche Molmasse: 153,95 g/mol
Monoisotopische Masse: 154,0601378

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-5-methylbenzeneboronic acid
IUPAC: (3-fluoro-5-methylphenyl)boronic acid
Englischer Name: 3-Fluoro-5-methylbenzeneboronic acid
Summenformel: C7H8BFO2
Molmasse: 153.95

Namen und Synonyme

3-Fluoro-5-methylbenzeneboronic acidRefChem:501865822-957-0850593-06-5(3-Fluoro-5-Methylphenyl)Boronic Acid3-FLUORO-5-METHYLPHENYLBORONIC ACIDMFCD07363785(3-Fluoro-5-methyl-phenyl)boronic acid(3-FLUORO-5-METHYLPHENYL)BORONICACID5-Fluoro-3-methylphenylboronic acid3-Fluoro-5-methylphenylboronic Acid (contains varying amounts of Anhydride)SCHEMBL248795

Weitere Namen anzeigen

3-Borono-5-fluorotoluene3-Fluoro-5-methyl-phenyl-boranic acid3-Fluoro-5-methylbenzeneboronicacid98%3-Fluoro-5-methylbenzeneboronic acid 98%Boronic acid, B-(3-fluoro-5-methylphenyl)-3-Fluoro-5-methylbenzeneboronic Acid (contains varying amounts of Anhydride)

DTXSID40598214QQPLHUGOUZKARP-UHFFFAOYSA-NSBB071250AKOS000285076AB30765CS-W018065PS-9510SY033796

Datenbank-Bezeichner

CAS: 850593-06-5
PubChem CID: 19261265
DTXSID: DTXSID40598214
EC Number: 822-957-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 216 · 216-222
Siedepunkt: 296 · 296.0±50.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 7.59 · 7.59±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C7H8BFO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
InChIKey: QQPLHUGOUZKARP-UHFFFAOYSA-N
SMILES: Cc1cc(F)cc(c1)B(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 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.