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| CAS No.: | 24085-05-0 |
|---|---|
| Name: | 1-(3-Chloromethyl-4-hydroxy-phenyl)-ethanone |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C9H9ClO2 |
| Molecular Weight: | 184.622 |
| Synonyms: | Acetophenone,3'-(chloromethyl)-4'-hydroxy- (8CI);3-(Chloromethyl)-4-hydroxyacetophenone;3-Chloromethyl-4-hydroxyphenyl methyl ketone;3'-Chloromethyl-4'-hydroxyacetophenone; |
| Density: | 1.255 g/cm3 |
| Melting Point: | 160 °C (decomp) |
| Boiling Point: | 363.6 °C at 760 mmHg |
| Flash Point: | 173.7 °C |
| Appearance: | Red solid |
| PSA: | 37.30000 |
| LogP: | 2.33360 |
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Specification
The Ethanone,1-[3-(chloromethyl)-4-hydroxyphenyl]- is an organic compound with the formula C9H9ClO2. The IUPAC name of this chemical is 1-[3-(chloromethyl)-4-hydroxyphenyl]ethanone. With the CAS registry number 24085-05-0, it is also named as 3-Chloromethyl-4-hydroxyphenyl methyl ketone. It is crystal which is used as an intermediate of Salbutamol. Besides, this chemical can be produced by cholromethylation of hydroxyacetophenone with formaldehyde and concentrated hydrochloric acid.
The other characteristics of Ethanone,1-[3-(chloromethyl)-4-hydroxyphenyl]- can be summarized as: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.565; (8)Molar Refractivity: 47.92 cm3; (9)Molar Volume: 147 cm3; (10)Polarizability: 19×10-24cm3; (11)Surface Tension: 45.8 dyne/cm; (12)Density: 1.255 g/cm3; (13)Flash Point: 173.7 °C; (14)Melting Point: 155-164 °C; (15)Enthalpy of Vaporization: 63.37 kJ/mol; (16)Boiling Point: 363.6 °C at 760 mmHg; (17)Vapour Pressure: 8.52E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: ClCc1cc(ccc1O)C(=O)C
(2)InChI: InChI=1/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3
(3)InChIKey: LAMHAMBOLINJML-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3
(5)Std. InChIKey: LAMHAMBOLINJML-UHFFFAOYSA-N