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| CAS No.: | 133082-13-0 |
|---|---|
| Name: | (1S)-1-(2-CHLOROPHENYL)ETHANE-1,2-DIOL |
| Molecular Structure: | |
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| Formula: | C8H9ClO2 |
| Molecular Weight: | 172.611 |
| Synonyms: | 1,2-Ethanediol,1-(2-chlorophenyl)-, (S)-;(1S)-1-(2-Chlorophenyl)-1,2-ethanediol;(S)-1-(2-Chlorophenyl)-1,2-ethanediol;(1S)-1-(2-Chlorophenyl)Ethane-1,2-Diol; |
| Density: | 1.328g/cm3 |
| Melting Point: | 68-75 °C(lit.) |
| Boiling Point: | 322 °C at 760 mmHg |
| Flash Point: | 148.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 40.46000 |
| LogP: | 1.36570 |
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Specification
The (S)-(+)-1-(2-Chlorophenyl)-1,2-ethanediol, with CAS registry number 133082-13-0, belongs to the following product categories: (1)Chiral Building Blocks; (2)Organic Building Blocks; (3)Polyols. Its systematic name and its IUPAC name are the same, which is (1S)-1-(2-chlorophenyl)ethane-1,2-diol. And this chemical is a kind of white to beige crystals. What's more, this chemical should be stored in cool, dry place.
Physical properties of (S)-(+)-1-(2-Chlorophenyl)-1,2-ethanediol: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)ACD/BCF (pH 5.5): 1.78; (6)ACD/BCF (pH 7.4): 1.78; (7)ACD/KOC (pH 5.5): 52.52; (8)ACD/KOC (pH 7.4): 52.52; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 43.76 cm3; (15)Molar Volume: 129.9 cm3; (16)Polarizability: 17.35×10-24cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Enthalpy of Vaporization: 59.52 kJ/mol; (19)Vapour Pressure: 0.000119 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The (S)-(+)-1-(2-Chlorophenyl)-1,2-ethanediol irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: Clc1ccccc1[C@H](O)CO
(2)InChI: InChI=1/C8H9ClO2/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,10-11H,5H2/t8-/m1/s1
(3)InChIKey: YGOPULMDEZVJGI-MRVPVSSYBQ
(4)Std. InChI: InChI=1S/C8H9ClO2/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,10-11H,5H2/t8-/m1/s1
(5)Std. InChIKey: YGOPULMDEZVJGI-MRVPVSSYSA-N