| Identification | More | [Name]
3-Chloro-2-methylbenzoic acid | [CAS]
7499-08-3 | [Synonyms]
2-METHYL-3-CHLOROBENZOIC ACID
3-CHLORO-2-METHYLBENZOIC ACID
3-CHLORO-2-TOLUIC ACID
3-CHLORO-O-TOLUIC ACID
RARECHEM AL BO 0470
3-chloro-2-methyl-benzoicaci
3-chloro-o-toluicaci | [EINECS(EC#)]
626-731-0 | [Molecular Formula]
C8H7ClO2 | [MDL Number]
MFCD00053312 | [Molecular Weight]
170.59 | [MOL File]
7499-08-3.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystal powder | [Melting point ]
163-166 °C (lit.) | [Boiling point ]
290.9±20.0 °C(Predicted) | [density ]
1.310±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
3.58±0.10(Predicted) | [color ]
White to Light yellow to Light orange | [BRN ]
1072826 | [InChI]
InChI=1S/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11) | [InChIKey]
HXGHMCLCSPQMOR-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=CC(Cl)=C1C | [CAS DataBase Reference]
7499-08-3(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [RTECS ]
XU1645000 | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163990 |
| Hazard Information | Back Directory | [Chemical Properties]
white to light yellow crystal powder | [Synthesis]
In a 100 mL three-necked flask equipped with a reflux condenser, 1.36 g (10 mmol) of 2-methylbenzoic acid was suspended in 25 mL of 30% (w/w) sulfuric acid. Subsequently, 2.4 g (15 mmol) of iodine monochloride was dissolved in 5 g of acetic acid and added slowly and dropwise to the reaction mixture over 40 min. The reaction was continued at 90°C for 5 hours. Upon completion of the reaction, the mixture was poured into 90 mL of water, the precipitate was collected by filtration and washed with aqueous sodium sulfite to give 1.6 g of crystalline solid product. Analysis of the product showed the following compositional distribution: 33% 2-methylbenzoic acid, 13% 5-chloro-2-methylbenzoic acid, 9% 3-chloro-2-methylbenzoic acid, 38% 5-iodo-2-methylbenzoic acid, 5% 3-iodo-2-methylbenzoic acid, and 2% other impurities. Attempts were made to purify the above mixture by recrystallization from acetic acid or isopropanol to isolate 5-iodo-2-methylbenzoic acid, but the purity of the mixture was not significantly improved, making it difficult to obtain pure 5-iodo-2-methylbenzoic acid. | [References]
[1] Patent: EP1595862, 2005, A1. Location in patent: Page/Page column 11-12 |
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