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| CAS No.: | 19094-75-8 |
|---|---|
| Name: | 2-Chloro-6-methylphenoxyacetic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H9ClO3 |
| Molecular Weight: | 200.622 |
| Synonyms: | Aceticacid, (2-chloro-6-methylphenoxy)- (9CI);Acetic acid, [(6-chloro-o-tolyl)oxy]-(8CI);(2-Chloro-6-methylphenoxy)acetic acid;(2-Methyl-6-chlorophenoxy)aceticacid;(6-Chloro-2-methylphenoxy)acetic acid;NSC 190539; |
| EINECS: | 242-814-0 |
| Density: | 1.313 g/cm3 |
| Boiling Point: | 324.2 °C at 760 mmHg |
| Flash Point: | 149.9 °C |
| PSA: | 46.53000 |
| LogP: | 2.11180 |
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Specification
The 2-Chloro-6-methylphenoxyacetic acid, with the CAS registry number 19094-75-8 and EINECS registry number 242-814-0, has the systematic name and IUPAC name of (2-chloro-6-methylphenoxy)acetic acid. And the molecular formula of the chemical is C9H9ClO3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.91; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 48.84 cm3; (15)Molar Volume: 152.7 cm3; (16)Polarizability: 19.36×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.313 g/cm3; (19)Flash Point: 149.9 °C; (20)Enthalpy of Vaporization: 59.78 kJ/mol; (21)Boiling Point: 324.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000102 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cccc(c1OCC(=O)O)C
(2)InChI: InChI=1/C9H9ClO3/c1-6-3-2-4-7(10)9(6)13-5-8(11)12/h2-4H,5H2,1H3,(H,11,12)
(3)InChIKey: WHLKFTSLSDHFMU-UHFFFAOYAT