3-(Methoxycarbonyl)benzeneboronic acid

HCID 2734714

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Grundinformationen

CAS: 99769-19-4
Standard-SMILES: COC(=O)c1cccc(B(O)O)c1
InChIKey: ALTLCJHSJMGSLT-UHFFFAOYSA-N
Summenformel: C8H9BO4
Durchschnittliche Molmasse: 179,97 g/mol
Monoisotopische Masse: 180,0593889

Namen und Bezeichner

Bevorzugter Name: 3-(Methoxycarbonyl)benzeneboronic acid
IUPAC: (3-methoxycarbonylphenyl)boronic acid
Englischer Name: 3-Methoxycarbonylphenylboronic acid
Summenformel: C8H9BO4
Molmasse: 179.97

Namen und Synonyme

3-(Methoxycarbonyl)benzeneboronic AcidRefChem:495386671-671-03-Methoxycarbonylphenylboronic acid99769-19-43-(Methoxycarbonyl)phenylboronic acid(3-methoxycarbonylphenyl)boronic acidMethyl 3-boronobenzoate(3-(methoxycarbonyl)phenyl)boronic acid[3-(methoxycarbonyl)phenyl]boronic acidMFCD02093046SCHEMBL20989

Weitere Namen anzeigen

AKOS BRN-01253-Methoxycarbonylphe2-Methoxybutan-1-amine3-Carbomethoxybenzeneboronic acid3-Methoxycarbonylphenylboronic aci(3-carbomethoxyphenyl)boronic acid3-METHOXYCARBONYLPHENYLBARONIC ACID3-Boronobenzoic Acid 1-Methyl Ester

methyl 3-(dihydroxyboranyl)benzoatem-(methoxycarbonyl)phenylboronic acid3-methoxycarbonyl phenyl boronic acid3-(methoxycarbonyl) phenylboronic acidAB10721[3-(methoxycarbonyl)]phenylboronic acidM19063-carbomethoxy-phenylboronic acid

Datenbank-Bezeichner

CAS: 99769-19-4
PubChem CID: 2734714
DTXSID: DTXSID20370459
EC Number: 671-671-0
Nikkaji: J1.444.694J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 205 · 205-208 °C(lit.)
Siedepunkt: 359.9 · 359.9±44.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 7.74 · 7.74±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
Wasserlöslichkeit: Reacts with water.
InChI: InChI=1S/C8H9BO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5,11-12H,1H3
InChIKey: ALTLCJHSJMGSLT-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(B(O)O)=C1
CAS Datenbank: 99769 · 99769-19-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (87.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Methoxycarbonylphenylboronic acid can be used in the preparation of substituted pyrazolylpyrimidinamine derivative for use as protein kinase inhibitors and suzuki reaction.