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CAS No.: | 6386-63-6 |
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Name: | [4-chloro-2-(hydroxymethyl)phenoxy]acetic acid |
Molecular Structure: | |
Formula: | C9H9ClO4 |
Molecular Weight: | 216.621 |
Synonyms: | Acetic acid,[4-chloro-2-(hydroxymethyl)- phenoxy]-;(4-Chloro-2-(hydroxymethyl)phenoxy)acetic acid;(4-Chloro-2-hydroxymethylphenoxy)acetic acid; |
EINECS: | 228-987-5 |
Density: | 1.44 g/cm3 |
Melting Point: | 141 °C |
Boiling Point: | 391.4 °C at 760 mmHg |
Flash Point: | 190.5 °C |
Hazard Symbols: | Xn,N |
Risk Codes: | 40-50 |
Safety: | 36/37-61 |
PSA: | 66.76000 |
LogP: | 1.29570 |
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The Cloxyfonac, with the CAS registry number 6386-63-6, is also known as (4-Chloro-2-hydroxymethylphenoxy)acetic acid. Its EINECS registry number is 228-987-5. This chemical's molecular formula is C9H9ClO4 and molecular weight is 216.6184. What's more, its IUPAC name is 2-[4-Chloro-2-(hydroxymethyl)phenoxy]acetic acid. This chemical's classification code is Agricultural Chemical.
Physical properties about Cloxyfonac are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.57; (4)ACD/LogD (pH 7.4): -2.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 50.47 cm3; (15)Molar Volume: 150.3 cm3; (16)Polarizability: 20×10-24 cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 190.5 °C; (20)Enthalpy of Vaporization: 67.61 kJ/mol; (21)Boiling Point: 391.4 °C at 760 mmHg; (22)Vapour Pressure: 7.89E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(c(OCC(=O)O)cc1)CO
(2) InChI: InChI=1/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)
(3) InChIKey: ZJRUTGDCLVIVRD-UHFFFAOYAR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 6500mg/kg (6500mg/kg) | "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 5, Pg. 200, 1976. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Pesticide Manual. Vol. 9, Pg. 183, 1991. |