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Dimethylamine dicamba (2300-66-5)

Identification
Name:Dimethylamine dicamba
Synonyms:2-Methoxy-3,6-dichlorobenzoic acid dimethylamine salt; Dimethylammonium 3,6-dichloro-2-methoxybenzoate; 3,6-Dichloro-o-anisic acid dimethylamine (1:1)
CAS:2300-66-5
EINECS: 218-951-7
Molecular Formula: C8H6Cl2O3.C2H7N
Molecular Weight: 266.12112
InChI: InChI=1S/C8H6Cl2O3.C2H7N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-3-2/h2-3H,1H3,(H,11,12);3H,1-2H3
Molecular Structure: (C8H6Cl2O3.C2H7N) 2-Methoxy-3,6-dichlorobenzoic acid dimethylamine salt; Dimethylammonium 3,6-dichloro-2-methoxybenzoa...
Properties
Melting Point: 114-116 DEG C
Density:g/cm3
Solubility:SOLUBILITY IN XYLENE 78 G/L
Solubility in 100 ml solvent at 25 deg C: ethanol 92.2 g; heavy aromatic naphthanes 6.0 g; water 0.45 g; xylene 9.0 g; diacetone alcohol 91.0 g; acetone 81.0 g; methylene chloride 26.0 g; cyclohexanone 91.6 g. Insoluble in pentane.
water solubility = 6500 mg/l @ 25 deg C
Specification:

The Dicamba dimethylamine, with CAS registry number 2300-66-5, has the systematic name of 3,6-dichloro-2-methoxybenzoic acid - N-methylmethanamine (1:1). And its IUPAC name is the same one. It has other registry number of 136365-67-8. What's more, classification codes are Agricultural Chemical and Herbicide.

Physical properties of Dicamba dimethylamine: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Enthalpy of Vaporization: 59.99 kJ/mol; (14)Vapour Pressure: 8.98E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(Cl)c(c1OC)C(=O)O.N(C)C
(2)InChI: InChI=1/C8H6Cl2O3.C2H7N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-3-2/h2-3H,1H3,(H,11,12);3H,1-2H3
(3)InChIKey: JDRFUUBRGGDEIZ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6Cl2O3.C2H7N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-3-2/h2-3H,1H3,(H,11,12);3H,1-2H3
(5)Std. InChIKey: JDRFUUBRGGDEIZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C35, 1991.
rat LD50 oral 2629mg/kg (2629mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C35, 1991.

Color: Colorless solid
Safety Data
 

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