Name: 1-Fluoro-4-(1-methylethenyl)benzene
SKU: 350-40-3

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Basic Information

Molecular Structure:
CAS No.:	350-40-3
Name:	1-Fluoro-4-(1-methylethenyl)benzene
Article Data:	68

Formula:	C₉H₉F
Molecular Weight:	136.169
Synonyms:	Styrene,p-fluoro-a-methyl- (6CI,7CI,8CI);1-Fluoro-4-isopropenylbenzene;2-(4-Fluorophenyl)-1-propene;2-(4-Fluorophenyl)propene;4-Fluoro-1-isopropenylbenzene;4-Fluoro-a-methylstyrene;NSC 74474;p-Fluoro-a-methylstyrene;
EINECS:	206-501-2
Density:	1.009 g/cm³
Boiling Point:	162.8 °C at 760 mmHg
Flash Point:	53 °C
Appearance:	clear slightly yellow clear liquid
Hazard Symbols:	Xi
Risk Codes:	10
Safety:	16
Transport Information:	UN 1993 3
PSA:	0.00000
LogP:	2.85880

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Specification

The molecular formula of 1-Fluoro-4-(1-methylethenyl)benzene is C₉H₉F, and its weight is 136.17. With the CAS registry number of 350-40-3, its IUPAC name is 1-fluoro-4-(prop-1-en-2-yl)benzene. In addition, it is colorless to yellow or brown liquid. It is flammable, so it should be stored at the temperature of 2-8°C. When you are using this chemical, please be cautious about it, so you should avoid contacting with skin and eyes, and keep it far away from the fire.

Physical properties about this chemical are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 177.12; (6)ACD/BCF (pH 7.4): 177.12; (7)ACD/KOC (pH 5.5): 1415.52; (8)ACD/KOC (pH 7.4): 1415.52; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 40.44 cm³; (15)Molar Volume: 139.4 cm³; (16)Polarizability: 16.03×10^-24cm³; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 0.976 g/cm³; (19)Flash Point: 43 °C; (20)Enthalpy of Vaporization: 38.29 kJ/mol; (21)Boiling Point: 162.8 °C at 760 mmHg; (22)Vapour Pressure: 2.79 mmHg at 25°C.

Uses: Usually, this chemical is an organic intermediate and fine chemical, and it is often used on drug research and development. With the reagents of aq. Tris buffer, aq. Ti(III)citrate and tetrabutylammonium hydroxide, the catalyst of cyanocobalamin, the solvent of ethanol and PH=8, the 2,3-Dimethyl-2,3-di-p-fluorphenyl-butan can be produced.

Production method of this chemical: With the reagents of CoBr₂, 2,2'-bipyridine and NBu₄BF₄, the solvent of acetonitrile pyridine, temperature of 20 ℃, 1-Fluoro-4-(1-methylethenyl)benzene can be made.

People can use the following data to convert to the molecule structure:
1. SMILES: Fc1ccc(\C(=C)C)cc1
2. InChI: InChI=1/C9H9F/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3
3. InChIKey: VIXHMBLBLJSGIB-UHFFFAOYAQ
4. Std. InChI: InChI=1S/C9H9F/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3
5. Std. InChIKey: VIXHMBLBLJSGIB-UHFFFAOYSA-N