Reported in EPA TSCA Inventory.
The IUPAC name of this chemical is 3,4-Dimethylbenzoic acid. With the CAS registry number 619-04-5 and EINECS registry number 210-576-7, it is also named as Benzoic acid,3,4-dimethyl-. In addition, the molecular formula is C9H10O2 and the molecular weight is 150.17. It is a kind of white to beige crystalline powder and belongs to the classes of Carboxylicacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides ; Salts; Benzenes; Acids ; Esters. What's more, it should be stored in sealed container, and put them in a cool and dry place. The storage place must stay away from oxidant.
Physical properties about this chemical are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 6.58; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 65.66; (8)ACD/KOC (pH 7.4): 1.46; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 42.83 cm3; (15)Molar Volume: 134.5 cm3; (16)Polarizability: 16.98 ×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.116 g/cm3; (19)Flash Point: 134.9 °C; (20)Enthalpy of Vaporization: 56.42 kJ/mol; (21)Boiling Point: 294.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000728 mmHg at 25°C.
Preparation of 3,4-Dimethylbenzoic acid: it can be prepared by 1-benzoylamino-6-ethoxycarbonyloxy-3,4-dimethyl-cyclohex-3-enecarboxylic acid. This reaction will need reagent aq. HCl. The reaction time is 16 hours at reaction temperature of 100 °C. The yield is about 94%.
Uses of 3,4-Dimethylbenzoic acid: it can be used as intermediates of organic synthetic. And it can be used to get 5-Brom-3,4-dimethyl-benzoesaeure. This reaction will need reagents Br2, AcOH, HNO3 and aq.AgNO3. The yield is about 40.4%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and irritating to eyes, respiratory system and skin. During using it, do not breathe dust and should avoid contact with skin and eyes. In addition, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Although it has no harm for the water usually, if without government permission, do not put this material into surroundings.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(c(cc1)C)C
(2)InChI: InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: OPVAJFQBSDUNQA-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 316mg/kg (316mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
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