3,5-Dimethylphenylboronic acid

HCID 2734349

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Grundinformationen

CAS: 172975-69-8
Standard-SMILES: Cc1cc(C)cc(B(O)O)c1
InChIKey: DJGHSJBYKIQHIK-UHFFFAOYSA-N
Summenformel: C8H11BO2
Durchschnittliche Molmasse: 149,98 g/mol
Monoisotopische Masse: 150,08520999

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethylphenylboronic acid
IUPAC: (3,5-dimethylphenyl)boronic acid
Englischer Name: 3,5-Dimethylphenylboronic acid
Summenformel: C8H11BO2
Molmasse: 149.98

Namen und Synonyme

3,5-Dimethylphenylboronic acid172975-69-8(3,5-dimethylphenyl)boronic AcidDTXSID50370240RefChem:487041DTXCID90321276605-655-13,5-Dimethylbenzeneboronic AcidMFCD00185689m-Xylene-5-boronic Acid3,5-Dimethylphenylboronicacid3, 5-dimethylphenyl boronic acid

Weitere Namen anzeigen

TIMTEC-BB SBB004076RARECHEM AH PB 01863,5-Dimethyl benzene3,5-Dimethylphenylbo3,5 Dimethyl Boronic Acid3,5-dimethylphenylboronic v3,5-Dimethylphenylboronicaci

3,5-dimethyl phenyl boronic acidBoronic acid, B-(3,5-dimethylphenyl)-AC-24810(3,5-Dimethylphenyl)Boranediol3,5-Dimethylphenylboronic acid (contains varying amounts of Anhydride)Boronic acid, (3,5-dimethylphenyl)-AKOS BRN-00673,5-dimethylphenyl boronic acid

Datenbank-Bezeichner

CAS: 172975-69-8
PubChem CID: 2734349
DTXSID: DTXSID50370240
EC Number: 605-655-1
Nikkaji: J806.558F

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: 117

Physikochemische Eigenschaften

Schmelzpunkt: 261 · 261-265 °C (lit.)
Siedepunkt: 312.7 · 312.7±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
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: solid
pka: 8.72 · 8.72±0.10(Predicted)
Farbe: White to Orange to Green
BRN: 7368658 · 7368658
InChI: InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey: DJGHSJBYKIQHIK-UHFFFAOYSA-N
SMILES: B(C1=CC(C)=CC(C)=C1)(O)O
CAS Datenbank: 172975 · 172975-69-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (22.2%): 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.