Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

3,4-Dimethylbenzoic acid

Related Products

Hot Products

Name

3,4-Dimethylbenzoic acid

EINECS 210-576-7
CAS No. 619-04-5 Density 1.116 g/cm3
PSA 37.30000 LogP 2.00160
Solubility 129.2mg/L(temperature not stated) Melting Point 163-165 °C(lit.)
Formula C9H10O2 Boiling Point 294.6 °C at 760 mmHg
Molecular Weight 150.177 Flash Point 134.9 °C
Transport Information N/A Appearance White to offer-white powder.
Safety 22-24/25-37/39-26 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 619-04-5 (3,4-Dimethylbenzoic acid) Hazard Symbols HarmfulXn; IrritantXi
Synonyms

1-Carboxy-3,4-dimethylbenzene;3,4-Dimethylbenzoic acid;Paraxylic Acid;

Article Data 92

3,4-Dimethylbenzoic acid Consensus Reports

Reported in EPA TSCA Inventory.

3,4-Dimethylbenzoic acid Specification

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%.

3,4-Dimethylbenzoic acid can be prepared by 1-benzoylamino-6-ethoxycarbonyloxy-3,4-dimethyl-cyclohex-3-enecarboxylic acid

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%.

3,4-Dimethylbenzoic acid can be used to get 5-Brom-3,4-dimethyl-benzoesaeure

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.

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 619-04-5