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| CAS No.: | 89-51-0 |
|---|---|
| Name: | Homophthalic acid |
| Article Data: | 72 |
| Molecular Structure: | |
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| Formula: | C9H8O4 |
| Molecular Weight: | 180.16 |
| Synonyms: | o-Toluicacid, a-carboxy- (6CI,7CI,8CI);(2-Carboxyphenyl)acetic acid;(o-Carboxymethyl)benzoic acid;2-Carboxybenzeneacetic acid;NSC 149596;NSC 15185;NSC 401692;Toluene-a,2-dicarboxylic acid;o-Carboxybenzeneacetic acid;a-Carboxy-o-toluic acid; |
| EINECS: | 201-913-9 |
| Density: | 1.392 g/cm3 |
| Melting Point: | 178-182 °C(lit.) |
| Boiling Point: | 389.5 °C at 760 mmHg |
| Flash Point: | 203.5 °C |
| Solubility: | water: 12 g/L (20 °C) |
| Appearance: | off-white to light yellow or pale green powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26-27-36/37/39 |
| PSA: | 74.60000 |
| LogP: | 1.01190 |
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Specification
The Benzeneacetic acid,2-carboxy-, with the CAS registry number 89-51-0, is also known as (2-Carboxyphenyl)acetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives. Its EINECS number is 201-913-9. This chemical's molecular formula is C9H8O4 and formula weight is 180.16. What's more, its IUPAC name is 2-(carboxymethyl)benzoic acid.
Physical properties of Benzeneacetic acid,2-carboxy- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.68; (4)ACD/LogD (pH 7.4): -3.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 44.29 cm3; (15)Molar Volume: 129.4 cm3; (16)Surface Tension: 65.2 dyne/cm ; (17)Density: 1.392 g/cm3; (18)Flash Point: 203.5 °C; (19)Enthalpy of Vaporization: 67.38 kJ/mol; (20)Boiling Point: 389.5 °C at 760 mmHg; (21)Vapour Pressure: 9.16E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by indene at the ambient temperature. This reaction will need reagent Jones reagent and solvent acetone, H2O with the catalyst OsO4. The reaction time is 24 hours. The yield is about 89%.
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Uses of Benzeneacetic acid,2-carboxy-: it can be used to produce isochroman-1,3-dione. It will need reagent (trimethylsilyl)ethoxyacetylene and solvent CH2Cl2 with the reaction time is 7 hours. The reaction temperature is 20°C. The yield is about 100%.
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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. So you should not breathe dust. You should avoid contact with skin and eyes. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. Besides you should wear suitable gloves and eye/face protection and take off immediately all contaminated clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)C(=O)O
(2)InChI: InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
(3)InChIKey: ZHQLTKAVLJKSKR-UHFFFAOYSA-N
The toxicity data is as follows:
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