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CAS No.: | 85118-05-4 |
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Name: | 3,4-Difluorobenzyl alcohol |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C7H6F2O |
Molecular Weight: | 144.121 |
Synonyms: | (3,4-Difluorophenyl)methanol;Benzenemethanol,3,4-difluoro-; |
EINECS: | 285-657-3 |
Density: | 1.291 g/cm3 |
Melting Point: | 9oC |
Boiling Point: | 200.899 °C at 760 mmHg |
Flash Point: | 97.778 °C |
Appearance: | Clear colorless to very light yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 20.23000 |
LogP: | 1.45710 |
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The 3,4-Difluorobenzyl alcohol, with the CAS registry number 85118-05-4, is also known as Benzenemethanol,3,4-difluoro-. It belongs to the product categories of Benzhydrols, Benzyl & Special Alcohols; Alcohol; Miscellaneous; Alcohols; C7 to C8; Oxygen Compounds. Its EINECS number is 285-657-3. This chemical's molecular formula is C7H6F2O and molecular weight is 144.12. What's more, its systematic name is (3,4-Difluorophenyl)methanol. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used as pharmaceutical intermediates.
Physical properties of 3,4-Difluorobenzyl alcohol are: (1)ACD/LogP: 1.268; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.42; (6)ACD/BCF (pH 7.4): 5.42; (7)ACD/KOC (pH 5.5): 116.68; (8)ACD/KOC (pH 7.4): 116.68; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 32.692 cm3; (15)Molar Volume: 111.669 cm3; (16)Polarizability: 12.96×10-24cm3; (17)Surface Tension: 36.81 dyne/cm; (18)Density: 1.291 g/cm3; (19)Flash Point: 97.778 °C; (20)Enthalpy of Vaporization: 46.212 kJ/mol; (21)Boiling Point: 200.899 °C at 760 mmHg; (22)Vapour Pressure: 0.19 mmHg at 25°C.
Uses of 3,4-Difluorobenzyl alcohol: it can be used to produce 2,2,2-trichloro-acetimidic acid 3,4-difluoro-benzyl ester at the temperature of 0 - 20 °C. It will need reagents tetrabutylammonium hydrogen sulfate, 50 percent aq. KOH and solvent CH2Cl2 with the reaction time of 2.5 hours. The yield is about 98%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1F)CO
(2)Std. InChI: InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
(3)Std. InChIKey: GNQLTCVBSGVGHC-UHFFFAOYSA-N