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4-(2,4,5-Trichlorophenoxy)butyric acid

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Name

4-(2,4,5-Trichlorophenoxy)butyric acid

EINECS 202-278-0
CAS No. 93-80-1 Density 1.465g/cm3
PSA 46.53000 LogP 3.89040
Solubility 42mg/L(25 oC) Melting Point 114.5°C
Formula C10H9 Cl3 O3 Boiling Point 438.1°C at 760 mmHg
Molecular Weight 283.539 Flash Point 218.8°C
Transport Information N/A Appearance N/A
Safety An experimental teratogen. When heated to decomposition it emits toxic fumes of Cl. Risk Codes N/A
Molecular Structure Molecular Structure of 93-80-1 (2,4,5-TB) Hazard Symbols N/A
Synonyms

Butyricacid, 4-(2,4,5-trichlorophenoxy)- (6CI,7CI,8CI);2,4,5-TB;4-(2,4,5-Trichlorophenoxy)butanoic acid;4-(2,4,5-Trichlorophenoxy)butyricacid;NSC 102787;g-(2,4,5-Trichlorophenoxy)butyric acid;

 

4-(2,4,5-Trichlorophenoxy)butyric acid Specification

The 4-(2,4,5-Trichlorophenoxy)butanoic acid, with the CAS registry number 93-80-1. It belongs to the product categories of organic matters.This chemical's molecular formula is C10H9Cl3O3 and molecular weight is 283.53. What's more, its systematic name is  2,4,5-TB. An experimental teratogen. When heated to decomposition it emits toxic fumes of Cl.

Physical properties about 4-(2,4,5-Trichlorophenoxy)butanoic acid are: (1)ACD/LogP:  4.067; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  3.07; (4)ACD/LogD (pH 7.4):  1.26; (5)ACD/BCF (pH 5.5):  72.52; (6)ACD/BCF (pH 7.4):  1.14; (7)ACD/KOC (pH 5.5):  388.24; (8)ACD/KOC (pH 7.4):  6.10; (9)#H bond acceptors:  3; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  5; (12)Index of Refraction:  1.566; (13)Molar Refractivity:  63.08 cm3; (14)Molar Volume:  193.434 cm3; (15)Surface Tension:  49.3540000915527 dyne/cm; (16)Density:  1.466 g/cm3; (17)Flash Point:  218.774 °C; (18)Enthalpy of Vaporization:  73.239 kJ/mol; (19)Boiling Point:  438.131 °C at 760 mmHg; (20)Vapour Pressure:  0 mmHg at 25°C;

You can still convert the following datas into molecular structure:
(1)SMILES:Clc1cc(OCCCC(=O)O)c(Cl)cc1Cl;
(2)InChI:InChI=1S/C10H9Cl3O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15);
(3)InChIKey:RTWCZQFXFMXXKP-UHFFFAOYSA-N;

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