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| CAS No.: | 10421-85-9 |
|---|---|
| Name: | 2-Chloromandelic acid |
| Article Data: | 65 |
| Molecular Structure: | |
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| Formula: | C8H7ClO3 |
| Molecular Weight: | 186.595 |
| Synonyms: | DL-2-Chloromandelic acid;Mandelicacid, o-chloro- (6CI,7CI,8CI);(2-Chlorophenyl)glycolic acid;(2-Chlorophenyl)hydroxyacetic acid;(?à)-2-Hydroxy-2-(2-chlorophenyl)acetic acid;2-(2-Chlorophenyl)-2-(hydroxy)acetic acid;2-Chloro-a-hydroxybenzeneacetic acid;NSC31401;o-Chloromandelic acid; |
| EINECS: | 233-900-9 |
| Density: | 1.468 g/cm3 |
| Melting Point: | 90-93 °C(lit.) |
| Boiling Point: | 350.3 °C at 760 mmHg |
| Flash Point: | 165.7 °C |
| Solubility: | Very soluble in water. |
| Appearance: | White to pale cream crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 57.53000 |
| LogP: | 1.45800 |
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Specification
The 2-Chloromandelic acid is an organic compound with the formula C8H7ClO3. The IUPAC name of this chemical is 2-(2-chlorophenyl)-2-hydroxyacetic acid. With the CAS registry number 10421-85-9, it is also named as benzeneacetic acid, 2-chloro-α-hydroxy-. The product's categories are Miscellaneous; Organic Acids; C8; Carbonyl Compounds; Carboxylic Acids. Besides, it is a white to pale cream crystalline powder, which should be stored in a closed cool and dry. It is used as general reagents and used in organic synthesis.
Physical properties about 2-Chloromandelic acid are: (1)ACD/LogP: 1.52; (2)ACD/LogD (pH 5.5): -1.14; (3)ACD/LogD (pH 7.4): -2.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 43.79 cm3; (14)Molar Volume: 127 cm3; (15)Polarizability: 17.36×10-24cm3; (16)Surface Tension: 62.2 dyne/cm; (17)Density: 1.468 g/cm3; (18)Flash Point: 165.7 °C; (19)Enthalpy of Vaporization: 62.78 kJ/mol; (20)Boiling Point: 350.3 °C at 760 mmHg; (21)Vapour Pressure: 1.66E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by phosphoric acid (2-chloro-phenyl)-dicyano-methyl ester diethyl ester. This reaction will need reagent cc. aq. HCl. The reaction time is 35 hours by heating. The yield is about 89%.
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Uses of 2-Chloromandelic acid: it can be used to produce N-(2-phenylethyl)-2-chloromandelamide by heating. It will need reagent xylene with reaction time of 9.5 hours. The yield is about 67%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1C(O)C(=O)O
(2)InChI: InChI=1/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
(3)InChIKey: RWOLDZZTBNYTMS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
(5)Std. InChIKey: RWOLDZZTBNYTMS-UHFFFAOYSA-N