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| CAS No.: | 61008-98-8 |
|---|---|
| Name: | (R)-(-)-3-CHLOROMANDELIC ACID |
| Article Data: | 46 |
| Molecular Structure: | |
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| Formula: | C8H7ClO3 |
| Molecular Weight: | 186.595 |
| Synonyms: | Benzeneaceticacid, 3-chloro-a-hydroxy-,(R)-;(R)-(3-Chlorophenyl)hydroxyacetic acid;(R)-2-(3-Chlorophenyl)-2-hydroxyethanoic acid;(R)-3-Chloromandelic acid;(R)-m-Chloromandelic acid; |
| Density: | 1.468 g/cm3 |
| Melting Point: | 100-104 °C(lit.) |
| Boiling Point: | 348.2 °C at 760 mmHg |
| Flash Point: | 164.4 °C |
| PSA: | 57.53000 |
| LogP: | 1.45800 |
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- Total:31 Page 1 of 1 1
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Specification
The CAS registry number of Benzeneacetic acid,3-chloro-a-hydroxy-, (aR)- is 61008-98-8. The systematic name is (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid. In addition, the molecular formula is C8H7ClO3 and the molecular weight is 186.59. It is also called (R)-(-)-chloromandelic acid. What's more, it belongs to the classes of Carboxylic Acids; Chiral Building Blocks; Organic Building Blocks. And it should be stored in sealed container, and put in a cool and dry place.
Physical properties of Benzeneacetic acid,3-chloro-a-hydroxy-, (aR)- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.17; (4)ACD/LogD (pH 7.4): -2.18; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 43.79 cm3; (15)Molar Volume: 127 cm3; (16)Polarizability: 17.36×10-24cm3; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.468 g/cm3; (19)Flash Point: 164.4 °C; (20)Enthalpy of Vaporization: 62.53 kJ/mol; (21)Boiling Point: 348.2 °C at 760 mmHg; (22)Vapour Pressure: 1.92E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1)[C@@H](O)C(=O)O
(2)InChI: InChI=1/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
(3)InChIKey: SAMVPMGKGGLIPF-SSDOTTSWBS