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| CAS No.: | 6939-95-3 |
|---|---|
| Name: | 1-(3-Chlorophenyl)-1-ethanol |
| Article Data: | 121 |
| Molecular Structure: | |
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| Formula: | C8H9ClO |
| Molecular Weight: | 156.612 |
| Synonyms: | Benzylalcohol, m-chloro-a-methyl- (8CI);(3-Chlorophenyl)methylcarbinol;(?à)-1-(m-Chlorophenyl)ethanol;1-(3-Chlorophenyl)ethanol;1-(m-Chlorophenyl)ethanol;3-Chloro-a-methylbenzenemethanol;NSC 38772; |
| EINECS: | 230-079-9 |
| Density: | 1,173 g/cm3 |
| Boiling Point: | 83-85°C 1,5mm |
| Flash Point: | >110°C |
| Safety: | 24/25 |
| PSA: | 20.23000 |
| LogP: | 2.39330 |
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Specification
The 1-(3-Chlorophenyl)-1-ethanol, with the CAS registry number 6939-95-3, is also known as 3-Chloro-alpha-methylbenzyl alcohol and Phenethyl alcohol, m-chloro-. It belongs to the product categories of Benzhydrols, Benzyl & Special Alcohols; Chlorine Compounds; Phenols. Its EINECS number is 230-079-9. This chemical's molecular formula is C8H9ClO and formula weight is 156.61. What's more, both its IUPAC name and systematic name are the same which is called 1-(3-Chlorophenyl)ethanol.
Physical properties about this chemical are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.99; (6)ACD/BCF (pH 7.4): 17.99; (7)ACD/KOC (pH 5.5): 275.44; (8)ACD/KOC (pH 7.4): 275.44; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 42.23 cm3; (15)Molar Volume: 131.7 cm3; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.189 g/cm3; (18)Flash Point: 101.1 °C; (19)Enthalpy of Vaporization: 52.27 kJ/mol; (20)Boiling Point: 257.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00756 mmHg at 25°C.
Uses of 1-(3-Chlorophenyl)-1-ethanol: it can be used to produce 1-(3-Chloro-phenyl)-ethanone at temperature of 60 °C. This reaction will need reagent sodium bromide, cobalt(III) acetate and solvent acetic acid with reaction time of 2 hours. The yield is about 95%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C1=CC(=CC=C1)Cl)O
(2)InChI: InChI=1S/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
(3)InChIKey: QYUQVBHGBPRDKN-UHFFFAOYSA-N