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Substance Name: 4-Toluic acid
RN: 99-94-5
UNII: A26GBX5SSV
InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N

Molecular Formula

  • C8-H8-O2

Molecular Weight

  • 136.1492
 
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Names and Synonyms

Name of Substance

  • 4-Toluic acid

Synonyms

  • 4-27-00-07537 (Beilstein Handbook Reference)
  • 4-Methylbenzoic acid
  • 4-Toluic acid
  • AI3-15627
  • Benzoic acid, 4-methyl-
  • BRN 0507600
  • Crithminic acid
  • EINECS 202-803-3
  • NSC 2215
  • p-Carboxytoluene
  • p-Methylbenzoic acid
  • p-Toluylic acid
  • UNII-A26GBX5SSV

Systematic Names

  • 4-Methylbenzoic acid
  • Benzoic acid, 4-methyl-
  • p-Toluic acid

Superlist Name

  • p-Toluic acid

Registry Numbers

CAS Registry Number

  • 99-94-5

FDA UNII

  • A26GBX5SSV

Other Registry Number

  • 852148-36-8

Related Registry Numbers

  • 23292-93-5 (zinc salt)
  • 2420-97-5 (cadmium salt)
  • 67874-52-6 (barium salt)

System Generated Number

  • 0000099945

Structure Descriptors

InChI

1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey

LPNBBFKOUUSUDB-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 916mg/kg (916mg/kg) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 1893, 1978.
mouse LD50 oral 2340mg/kg (2340mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE
Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 1893, 1978.
rat LD50 intraperitoneal 874mg/kg (874mg/kg) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 1893, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 179.6 deg C   EXP
pKa Dissociation Constant 4.37 (none) 25 EXP
log P (octanol-water) 2.27 (none)   EXP
Water Solubility 340 mg/L 25 EXP
Henry's Law Constant 1.20E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.54E-12 cm3/molecule-sec 25 EST

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