(2,4-Dimethylphenyl)boronic acid

HCID 4198739

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Grundinformationen

CAS: 55499-44-0
Standard-SMILES: Cc1ccc(B(O)O)c(C)c1
InChIKey: TYONHSPZXLFWKI-UHFFFAOYSA-N
Summenformel: C8H11BO2
Durchschnittliche Molmasse: 149,98 g/mol
Monoisotopische Masse: 150,0852098

Namen und Bezeichner

Bevorzugter Name: (2,4-Dimethylphenyl)boronic acid
IUPAC: (2,4-dimethylphenyl)boronic acid
Englischer Name: 2,4-Dimethylphenylboronic acid
Summenformel: C8H11BO2
Molmasse: 149.98

Namen und Synonyme

(2,4-dimethylphenyl)boronic AcidRefChem:394608640-293-82,4-Dimethylphenylboronic acid55499-44-02,4-Dimethylbenzeneboronic AcidMFCD026831012,4-Dimethyl phenyl boronic acid2,4-DimethylphenylboronicacidBoronic acid, (2,4-dimethylphenyl)-2,4-DIMETHYLBENZENEBORONICACIDm-Xylene-4-boronic Acid

Weitere Namen anzeigen

AKOS BRN-02254-Borono-m-xylene2,4-Dimethylphenylboronic2,4-Dimethylphenbornic acidB-(2,4-Dimethylphenyl)boronic acid2,4-Dimethylphenylboronic acid ,98%Boronic acid, B-(2,4-dimethylphenyl)-

SCHEMBL424142,4-dimethylphenyl boronic acidSCHEMBL295910862,4-dimethylbenzene boronic acidDTXSID50400738(2,4-dimethyl-phenyl)boronic acid2,4-Dimethylphenylboronic acid, 95%AKOS000285074

Datenbank-Bezeichner

CAS: 55499-44-0
PubChem CID: 4198739
DTXSID: DTXSID50400738
EC Number: 640-293-8
Nikkaji: J2.837.403H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 204 · 204-208°C
Siedepunkt: 292.4 · 292.4±50.0 °C(Predicted)
Dichte: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: powder to crystal
pka: 8.92 · 8.92±0.58(Predicted)
Farbe: White to Light yellow
InChI: 1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
InChIKey: TYONHSPZXLFWKI-UHFFFAOYSA-N
SMILES: Cc1ccc(B(O)O)c(C)c1
CAS Datenbank: 55499 · 55499-44-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (15.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.3%): 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, 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 45 reports by companies from 5 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.