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| CAS No.: | 621-36-3 |
|---|---|
| Name: | 3-Methylphenylacetic acid |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | Aceticacid, m-tolyl- (6CI,7CI,8CI);(3-Methylphenyl)acetic acid;2-(3-Methylphenyl)acetic acid;3-Methylbenzeneacetic acid;3-Tolylacetic acid;NSC 76090;m-Methylphenylacetic acid;m-Tolylacetic acid; |
| EINECS: | 210-683-9 |
| Density: | 1.127 g/cm3 |
| Melting Point: | 64-66 °C(lit.) |
| Boiling Point: | 275.5 °C at 760 mmHg |
| Flash Point: | 172.7 °C |
| Solubility: | Soluble in water. |
| Appearance: | white to light beige powder. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 1.62210 |
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Specification
The Benzeneacetic acid,3-methyl-, with the CAS registry number 621-36-3, is also known as m-Methylphenylacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives. Its EINECS number is 210-683-9. This chemical's molecular formula is C9H10O2 and formula weight is 150.17. What's more, its IUPAC name is 2-(3-methylphenyl)acetic acid.
Physical properties of Benzeneacetic acid,3-methyl- are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1.09; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.65; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 42.19 cm3; (15)Molar Volume: 133.1 cm3; (16)Surface Tension: 44.1 dyne/cm; (17)Density: 1.127 g/cm3; (18)Flash Point: 172.7 °C; (19)Enthalpy of Vaporization: 54.29 kJ/mol; (20)Boiling Point: 275.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00245 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,3-dimethyl-benzene at the temperature of 63°C. This reaction will need reagent Ph2Mg, KOCH2CH2OEt and solvent tetrahydrofuran with the reaction time of 3 hours. The yield is about 40%.
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Uses of Benzeneacetic acid,3-methyl-: it can be used to produce 3,3'-dimethyl-bibenzyl which is a dimerization reaction. It will need reagent Hg2F2 and solvent acetonitrile. The reaction temperature is 20°C. The yield is about 68%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides, you should wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=CC=C1)CC(=O)O
(2)InChI: InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
(3)InChIKey: GJMPSRSMBJLKKB-UHFFFAOYSA-N