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Benzenemethanol,α-methyl-3-nitro-

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Name

Benzenemethanol,α-methyl-3-nitro-

EINECS N/A
CAS No. 5400-78-2 Density 1.263 g/cm3
PSA 66.05000 LogP 2.17130
Solubility N/A Melting Point 62.5 °C
Formula C8H9NO3 Boiling Point 281.3 °C at 760 mmHg
Molecular Weight 167.164 Flash Point 124.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5400-78-2 (METHYL M-NITROPHENYL CARBINOL) Hazard Symbols N/A
Synonyms

Benzylalcohol,α-methyl-m-nitro- (6CI,7CI,8CI);1-(3-Nitrophenyl)ethanol;1-(m-Nitrophenyl)ethanol;Methyl(3-nitrophenyl)carbinol;Methyl(m-nitrophenyl)carbinol;NSC 10385;α-Methyl-m-nitrobenzyl alcohol;

Article Data 65

Benzenemethanol,α-methyl-3-nitro- Specification

The Benzenemethanol, α-methyl-3-nitro-, with the CAS registry number 5400-78-2, is also known as 3-Nitrophenylmethylcarbinol. It belongs to the product category of Benzhydrols, Benzyl & Special Alcohols. This chemical's molecular formula is C8H9NO3 and molecular weight is 167.16. What's more, its IUPAC name is 1-(3-Nitrophenyl)ethanol.

Physical properties about Benzenemethanol, α-methyl-3-nitro- are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 55.05 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 43.88 cm3; (9)Molar Volume: 132.3 cm3; (10)Polarizability: 17.39×10-24 cm3; (11)Surface Tension: 51.6 dyne/cm; (12)Density: 1.263 g/cm3; (13)Flash Point: 124.2 °C; (14)Enthalpy of Vaporization: 54.93 kJ/mol; (15)Boiling Point: 281.3 °C at 760 mmHg; (16)Vapour Pressure: 0.00171 mmHg at 25 °C.

Preparation of Benzenemethanol, α-methyl-3-nitro-: this chemical is prepared by 1-(3-Nitro-phenyl)-ethanone. This reaction needs catalyst Gd(i-PrO)3 and solvent Propan-2-ol. The reaction time is 2 hours with reaction temperature of 80 °C. The yield is about 97 %.

Benzenemethanol, α-methyl-3-nitro- can be obtained by 1-(3-Nitro-phenyl)-ethanone

Uses of Benzenemethanol, α-methyl-3-nitro-: it is used to produce other chemicals. For example, it is used to produce 1-(3-Nitrophenyl)ethyl chloride. This reaction needs reagents Ph3P and CCl4. Meanwhile, it needs solvent CHCl3. The reaction time is 90 hours and the yield is about 92 %.

Benzenemethanol, α-methyl-3-nitro- can be used to produce 1-(3-Nitrophenyl)ethyl chloride

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cccc(c1)C(O)C
(2) InChI: InChI=1/C8H9NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10H,1H3
(3) InChIKey: FRPQAVXDUWMFCK-UHFFFAOYAC

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