CAS No.5400-78-2,METHYL M-NITROPHENYL CARBINOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5400-78-2
Name:	METHYL M-NITROPHENYL CARBINOL
Article Data:	65

Formula:	C₈H₉NO₃
Molecular Weight:	167.164
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;
Density:	1.263 g/cm³
Melting Point:	62.5 °C
Boiling Point:	281.3 °C at 760 mmHg
Flash Point:	124.2 °C
PSA:	66.05000
LogP:	2.17130

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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