4-Carboxyphenylboronic Acid

HCID 312183CAS 14047-29-1

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(B(O)O)cc1
InChIKey: SIAVMDKGVRXFAX-UHFFFAOYSA-N
Summenformel: C7H7BO4
Durchschnittliche Molmasse: 165,94 g/mol
Monoisotopische Masse: 166,0437391

Namen und Bezeichner

Bevorzugter Name: 4-Carboxyphenylboronic Acid
IUPAC: 4-boronobenzoic acid
Englischer Name: 4-Carboxyphenylboronic acid
Summenformel: C7H7BO4
Molmasse: 165.94

Namen und Synonyme

4-Carboxyphenylboronic acid14047-29-14-Boronobenzoic acidBenzoic acid, 4-borono-4-(dihydroxyboranyl)benzoic acid4-(Dihydroxyboryl)benzoic acidp-Carboxyphenylboronic acidBenzeneboronic acid, p-carboxy-XQQ1T11DYKNSC-221170DTXSID20930850pBoronobenzoic acid

Weitere Namen anzeigen

4-CarboxyphenyL4-borono-benzoicaci4-Carboxyphenylboronic4-CARBOXYBENZENEBORONIC ACID4-Carboxyphenylboronic acid, 97% 5GRNSC 221170AURORA 14935AKOS BRN-0008WLN: VHOR DBQQ

4Boronobenzoic acidBenzoic acid, 4boronoRefChem:98281pCarboxyphenylboronic acidpCarboxybenzeneboronic acid4carboxybenzeneboronic acidBenzeneboronic acid, pcarboxyBenzoic acid, 4borono (9CI)

Datenbank-Bezeichner

CAS: 14047-29-1
PubChem CID: 312183
DTXSID: DTXSID20930850
ChEMBL: CHEMBL82324
UNII: XQQ1T11DYK
EC Number: 604-189-6
Nikkaji: J54.862F

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 77,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 163

Experimentelle und physikochemische Eigenschaften

Chemical ClassesMetals -> Metalloid Compounds (Boron)

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionPowder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 220 °C · 220 °C (dec.) (lit.)
Siedepunkt: 406.4 · 406.4±47.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
pka: 4.08 · 4.08±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Off-white to light beige
BRN: 3031088 · 3031088
InChI: InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey: SIAVMDKGVRXFAX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(B(O)O)C=C1
CAS Datenbank: 14047 · 14047-29-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (23.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 17 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.