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3,5-Dimethylbenzoic acid

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Name

3,5-Dimethylbenzoic acid

EINECS 207-876-5
CAS No. 499-06-9 Density 1.116 g/cm3
Solubility Melting Point 169-171 °C(lit.)
Formula C9H10O2 Boiling Point 277.9 °C at 760 mmHg
Molecular Weight 150.18 Flash Point 128.2 °C
Transport Information Appearance white to light yellow crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 499-06-9 (3,5-Dimethylbenzoic acid) Hazard Symbols IrritantXi
Synonyms

Mesitylenic acid;3, 5-Dimethylbenzoic acid;Benzoic acid, 3,5-dimethyl-;3,5-dimethylbenzoate;Benzoic acid,3,5-dimethyl-;4-09-00-01806 (Beilstein Handbook Reference);

 

3,5-Dimethylbenzoic acid Consensus Reports

Reported in EPA TSCA Inventory.

3,5-Dimethylbenzoic acid Specification

The Mesitylenic acid is an organic compound with the formula C9H10O2. The IUPAC name of this chemical is 3,5-dimethylbenzoic acid. With the CAS registry number 499-06-9, it is also named as Benzoic acid, 3,5-dimethyl-. The product's categories are Carboxylicacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it is a white to light yellow crystalline powder, which should be stored in a closed ventilated and dry place. It is used in organic synthesis, also used as an intermediate for pharmaceuticals and pesticides such as tebufenozide, methoxyfenozide.

Physical properties about Mesitylenic acid are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 1.63; (3)ACD/LogD (pH 7.4): 0.01; (4)ACD/BCF (pH 5.5): 5.33; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 53.14; (7)ACD/KOC (pH 7.4): 1.28; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 42.83 cm3; (14)Molar Volume: 134.5 cm3; (15)Polarizability: 16.98×10-24cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.116 g/cm3; (18)Flash Point: 128.2 °C; (19)Enthalpy of Vaporization: 54.56 kJ/mol; (20)Boiling Point: 277.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00211 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,3,5-trimethyl-benzene. This reaction will need reagent diluted nitric acid.



Uses of Mesitylenic acid: it can be used to produce 3,5-dimethyl-benzoyl chloride. This reaction is a kind of Chlorination. It will need reagent (COCl)2, DMF and solvent CH2Cl2.

When you are using this chemical, please be cautious about it as the following:
Tthis chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(cc(c1)C)C
(2)InChI: InChI=1/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: UMVOQQDNEYOJOK-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
(5)Std. InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 750mg/kg (750mg/kg) BEHAVIORAL: REGIDITY

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.

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