CAS No.50-75-9,2,3,4-TRICHLOROBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50-75-9
Name:	2,3,4-TRICHLOROBENZOIC ACID
Article Data:	10

Formula:	C₇H₃Cl₃O₂
Molecular Weight:	225.459
Synonyms:	2,3,4-Trichlorobenzoicacid;Benzoic acid, trichloro-;
Density:	1.635g/cm³
Boiling Point:	340.3°Cat760mmHg
Flash Point:	159.6°C
PSA:	37.30000
LogP:	3.34500

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Specification

The 2,3,4-Trichlorobenzoic acid, with the cas registry number 50-75-9, is also called Benzoic acid, trichloro-. The molecular formula of the chemical is C₇H₃Cl₃O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.56; (8)ACD/KOC (pH 7.4): 1.48; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 47.86 cm³; (15)Molar Volume: 137.8 cm³; (16)Polarizability: 18.97×10^-24cm³; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.635 g/cm³; (19)Flash Point: 159.6 °C; (20)Enthalpy of Vaporization: 61.63 kJ/mol; (21)Boiling Point: 340.3 °C at 760 mmHg; (22)Vapour Pressure: 3.35E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(C(=O)O)c(Cl)c1Cl
(2)InChI: InChI=1/C7H3Cl3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
(3)InChIKey: ALLSOOQIDPLIER-UHFFFAOYAX

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	subcutaneous	300mg/kg (300mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Biochemical Pharmacology. Vol. 13, Pg. 1538, 1964. Link to PubMed