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| CAS No.: | 5472-13-9 |
|---|---|
| Name: | 2-Methylbenzhydrol |
| Molecular Structure: | |
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| Formula: | C14H14O |
| Molecular Weight: | 198.265 |
| Synonyms: | Benzhydrol,2-methyl- (6CI,7CI,8CI);(2-Methylphenyl)phenylmethanol;2-Methylbenzhydrol;NSC 27910;Phenyl(2-tolyl)methanol;o-Methylbenzhydrol;a-(2-Methylphenyl)benzenemethanol;a-(2-Methylphenyl)benzyl alcohol; |
| EINECS: | 226-810-6 |
| Density: | 1.081 g/cm3 |
| Melting Point: | 93-95 ºC |
| Boiling Point: | 323 °C at 760 mmHg |
| Flash Point: | 145.8 °C |
| Appearance: | almost white adhering powder |
| Safety: | 24/25 |
| PSA: | 20.23000 |
| LogP: | 3.07670 |
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Specification
The IUPAC name of 2-Methylbenzhydrol is (2-methylphenyl)-phenylmethanol. With the CAS registry number 5472-13-9, it is also named as Benzenemethanol, 2-methyl-alpha-phenyl. The other registry number is 127309-00-6. It is almost white adhering powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Index of Refraction: 1.59; (7)Molar Refractivity: 61.92 cm3; (8)Molar Volume: 183.3 cm3; (9)Polarizability: 24.55×10-24 cm3; (10)Surface Tension: 43.6 dyne/cm; (11)Flash Point: 145.8 °C; (12)Enthalpy of Vaporization: 59.63 kJ/mol; (13)Boiling Point: 323 °C at 760 mmHg; (14)Vapour Pressure: 0.000111 mmHg at 25°C; (15)Rotatable Bond Count: 2; (16)Exact Mass: 198.104465; (17)MonoIsotopic Mass: 198.104465; (18)Topological Polar Surface Area: 20.2; (19)Heavy Atom Count: 15; (20)Complexity: 184.
Preparation of 2-Methylbenzhydrol: It can be obtained by benzaldehyde and o-tolylmagnesium bromide. This reaction needs reagent solvent diethyl ether. The yield is 66 %.
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Uses of 2-Methylbenzhydrol: It can react with prop-2-en-1-ol to get 1-methyl-2-[phenyl(2-propenyloxy)methyl]benzene. This reaction needs reagent p-toluenesulfonic acid monohydrate and solvent benzene by heating. The reaction time is 16 hours. The yield is 81.3 %.
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People can use the following data to convert to the molecule structure.
1. SMILES:Cc2ccccc2C(O)c1ccccc1
2. InChI:InChI=1/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3