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Benzofuran, 2-bromo- (54008-77-4)

Identification
Name:Benzofuran, 2-bromo-
Synonyms:2-Bromo-1-benzofuran;2-Bromobenzo[b]furan;2-Bromobenzofuran;
CAS:54008-77-4
Molecular Formula: C8H5BrO
Molecular Weight: 197.03
InChI: InChI=1/C8H5BrO/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
Molecular Structure: (C8H5BrO) 2-Bromo-1-benzofuran;2-Bromobenzo[b]furan;2-Bromobenzofuran;
Properties
Flash Point: 95.2°C
Density:1.608g/cm3
Refractive index:1.639
Specification:

The IUPAC name of 2-Bromo-1-benzofuran is 2-bromo-1-benzofuran. With the CAS registry number 54008-77-4, it is also named as Benzofuran, 2-bromo-. In addition, its molecular formula is C8H5BrO and its molecular weight is 197.03. 

The other characteristics of 2-Bromo-1-benzofuran can be summarized as: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.574; (4)ACD/LogD (pH 7.4): 3.574; (5)ACD/BCF (pH 5.5): 306.476; (6)ACD/BCF (pH 7.4): 306.476; (7)ACD/KOC (pH 5.5): 2095.889; (8)ACD/KOC (pH 7.4): 2095.889; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 13.14 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 44.085 cm3; (15)Molar Volume: 122.529 cm3; (16)Polarizability: 17.477×10-24cm3; (17)Surface Tension: 44.005 dyne/cm; (18)Density: 1.608 g/cm3; (19)Flash Point: 95.203 °C; (20)Enthalpy of Vaporization: 45.143 kJ/mol; (21)Boiling Point: 233.807 °C at 760 mmHg; (22)Vapour Pressure: 0.084 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1ccc2c(c1)cc(o2)Br
(2)InChI:InChI=1/C8H5BrO/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
(3)InChIKey:RNEOFIVNTNLSEH-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C8H5BrO/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
(5)Std. InChIKey:RNEOFIVNTNLSEH-UHFFFAOYSA-N

Flash Point: 95.2°C
Safety Data
Hazard Symbols Xi:Irritant
 

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