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Substance Name: 2,3,6-TBA [BSI:ISO]
RN: 50-31-7
UNII: VI4ST7ZIQG
InChIKey: XZIDTOHMJBOSOX-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Drug / Therapeutic Agent
  • Herbicide

Molecular Formula

  • C7-H3-Cl3-O2

Molecular Weight

  • 225.4577
 
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Names and Synonyms

Results Name

  • 2,3,6-TBA [BSI:ISO]

Name of Substance

  • 2,3,6-TBA [BSI:ISO]
  • 2,3,6-Trichlorobenzoic acid

Synonyms

  • 2,3,6-TBA
  • 2,3,6-TBA(the herbicide)
  • 2,3,6-TCB
  • 2,3,6-TCBA
  • 2,3,6-Trichlorbenzoesaeure
  • 2,3,6-Trichlorbenzoesaeure [German]
  • 2,3,6-Trichlorobenzoic acid
  • 4-09-00-01009 (Beilstein Handbook Reference)
  • Acide trichlorobenzoique
  • Acide trichlorobenzoique [French]
  • AI3-33353
  • Benzabar
  • Benzac-1281
  • Benzak
  • Benzak [Czech]
  • BRN 1873934
  • EINECS 200-026-4
  • Fen-all
  • HC 1281
  • HSDB 6487
  • Kyselina 2,3,6-trichlorbenzoova
  • Kyselina 2,3,6-trichlorbenzoova [Czech]
  • NCI-C60242
  • T-2
  • TCBA
  • Tribac
  • Trichlorobenzoic acid
  • Trisben
  • Trisben [Czech]
  • Trysben
  • UNII-VI4ST7ZIQG

Systematic Names

  • 2,3,6-TBA
  • Benzoic acid, 2,3,6-trichloro-

Superlist Name

  • 2,3,6-Trichlorobenzoic acid

Registry Numbers

CAS Registry Number

  • 50-31-7

FDA UNII

  • VI4ST7ZIQG

System Generated Number

  • 0000050317

Structure Descriptors

InChI

1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)

InChIKey

XZIDTOHMJBOSOX-UHFFFAOYSA-N

Smiles

c1(c(c(ccc1Cl)Cl)Cl)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral > 1500mg/kg (1500mg/kg)   Pesticide Manual. Vol. 9, Pg. 782, 1991.
guinea pig LD50 oral 1218mg/kg (1218mg/kg)   Hygiene and Sanitation Vol. 35(7-9), Pg. 14, 1970.
mammal (species unspecified) LD50 unreported 700mg/kg (700mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 145, 1971.
mouse LD50 intraperitoneal 178mg/kg (178mg/kg) BEHAVIORAL: REGIDITY

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.
mouse LD50 oral 615mg/kg (615mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 35(10), Pg. 14, 1970.
mouse LD50 subcutaneous 1500mg/kg (1500mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Biochemical Pharmacology. Vol. 13, Pg. 1538, 1964.
rabbit LD50 oral 600mg/kg (600mg/kg)   Pesticide Manual. Vol. 9, Pg. 782, 1991.
rat LD50 intraperitoneal 1gm/kg (1000mg/kg)   Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 515, 1973.
rat LD50 oral 650mg/kg (650mg/kg)   Hygiene and Sanitation Vol. 35(7-9), Pg. 14, 1970.
rat LD50 skin > 1gm/kg (1000mg/kg)   Pesticide Manual. Vol. 9, Pg. 782, 1991.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 124.5 deg C   EXP
pKa Dissociation Constant 1.5 (none) 25 EXP
log P (octanol-water) 2.710 (none)   EST
Water Solubility 7700 mg/L 22 EXP
Vapor Pressure 5.50E-04 mm Hg 25 EXP
Henry's Law Constant 2.12E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.43E-13 cm3/molecule-sec 25 EST

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