(2,5-Dimethylphenyl)boronic acid

HCID 2734347

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 85199-06-0
Standard-SMILES: Cc1ccc(C)c(B(O)O)c1
InChIKey: OOMZKLJLVGQZGV-UHFFFAOYSA-N
Summenformel: C8H11BO2
Durchschnittliche Molmasse: 149,98 g/mol
Monoisotopische Masse: 150,0852098

Namen und Bezeichner

Bevorzugter Name: (2,5-Dimethylphenyl)boronic acid
IUPAC: (2,5-dimethylphenyl)boronic acid
Englischer Name: 2,5-Dimethylphenylboronic acid
Summenformel: C8H11BO2
Molmasse: 149.98

Namen und Synonyme

(2,5-dimethylphenyl)boronic AcidRefChem:394646677-065-22,5-Dimethylphenylboronic acid85199-06-02,5-Dimethylbenzeneboronic AcidMFCD01863525Boronic acid, B-(2,5-dimethylphenyl)-2,5-Dimethylphenylboronicacidp-Xylene-2-boronic AcidBoronic acid, (2,5-dimethylphenyl)-(2,5-Dimethylphenyl)Boranediol

Weitere Namen anzeigen

AKOS BRN-0066AKOS BRN-00862-Borono-p-xyleneCHEMBRDG-BB 4003297RARECHEM AH PB 0196RARECHEM AH PB 0089p-Xyleneboronic acid

B-(2,5-Dimethylphenyl)-Boronic Acid; 2,5-Xyleneboronic Acid; (2,5-Dimethylphenyl)-boronic Acid; (2,5-Dimethylphenyl)boronic Acid; p-Xyleneboronic Acid2,5-DIMETHYLBENZENEBORONICACID2,5-dimehylphenylboronic acidSCHEMBL5131362,5-Dimethylbenzenboronic acidorb29401242,5-dimethyl-phenylboronic acid2,5-dimethylphenyl boronic acid

Datenbank-Bezeichner

CAS: 85199-06-0
PubChem CID: 2734347
DTXSID: DTXSID80370238
EC Number: 677-065-2
Nikkaji: J1.762.499G

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: 186 · 186-191 °C (lit.)
Siedepunkt: 305.1 · 305.1±52.0 °C(Predicted)
Dichte: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 8.7 · 8.70±0.58(Predicted)
Aggregatzustand: Solid
Farbe: White
BRN: 3241785 · 3241785
InChI: 1S/C8H11BO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey: OOMZKLJLVGQZGV-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(c1)B(O)O
CAS Datenbank: 85199 · 85199-06-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): 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 7 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.