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Substance Name: Benzeneboronic acid
RN: 98-80-6
UNII: L12H7B02G5
InChIKey: HXITXNWTGFUOAU-UHFFFAOYSA-N

Classification Code

  • Organometallic

Molecular Formula

  • C6-H7-B-O2

Molecular Weight

  • 121.93
 
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Names and Synonyms

Name of Substance

  • Benzeneboronic acid

Synonyms

  • 4-16-00-01654 (Beilstein Handbook Reference)
  • Acide phenylborique
  • Acide phenylborique [French]
  • AI3-18036
  • Boric acid, phenyl-
  • Borophenylic acid
  • BRN 0970972
  • Dihydroxyphenylborane
  • EINECS 202-701-9
  • Kyselina fenylborita
  • Kyselina fenylborita [Czech]
  • NSC 66487
  • Phenylboric acid
  • Phenylboronic acid
  • Phenyldihydroxyborane
  • T-500
  • UNII-L12H7B02G5
  • USAF BO-2

Systematic Names

  • Benzeneboronic acid
  • Boronic acid, B-phenyl-
  • Boronic acid, phenyl-
  • Dihydroxy(phenyl)borane

Registry Numbers

CAS Registry Number

  • 98-80-6

FDA UNII

  • L12H7B02G5

System Generated Number

  • 0000098806

Structure Descriptors

InChI

1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H

InChIKey

HXITXNWTGFUOAU-UHFFFAOYSA-N

Smiles

c1c(cccc1)B(O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 450mg/kg (450mg/kg)   Bulletin de l'Academie Nationale de Medicine Vol. 135, Pg. 314, 1951.
guinea pig LDLo intraperitoneal 284mg/kg (284mg/kg)   Bulletin de l'Academie Nationale de Medicine Vol. 135, Pg. 314, 1951.
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 intravenous 221mg/kg (221mg/kg)   Acta Physiologica Polonica. Vol. 12, Pg. 173, 1961.
rabbit LDLo oral 600mg/kg (600mg/kg)   "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964.
rabbit LDLo skin 4500mg/kg (4500mg/kg)   "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964.
rat LD50 oral 740mg/kg (740mg/kg)   "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 219 deg C   EXP
log P (octanol-water) 1.58 (none)   EXP
Water Solubility 4420 mg/L 25 EST
Vapor Pressure 8.56E-06 mm Hg 25 EST
Atmospheric OH Rate Constant 2.23E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.