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844891-02-7

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Basic Information
CAS No.: 844891-02-7
Name: 1-(1-BENZOFURAN-5-YL)-2-BROMO-1-ETHANONE
Molecular Structure:
Molecular Structure of 844891-02-7 (1-(1-BENZOFURAN-5-YL)-2-BROMO-1-ETHANONE)
Formula: C10H7BrO2
Molecular Weight: 239.07
Synonyms: 1-(Benzofuran-5-yl)-2-bromoethanone;
Density: 1.582 g/cm3
Boiling Point: 306.8 °C at 760 mmHg
Flash Point: 139.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26
PSA: 30.21000
LogP: 3.01040
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Specification

The Ethanone,1-(5-benzofuranyl)-2-bromo-, with the CAS registry number 844891-02-7, is also known as 5-(2-Bromoacetyl)benzo[b]furan. This chemical's molecular formula is C10H7BrO2 and molecular weight is 239.07. What's more, its systematic name is called 1-(1-Benzofuran-5-yl)-2-bromoethanone. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Ethanone,1-(5-benzofuranyl)-2-bromo- are: (1) ACD/LogP: 2.64; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.64; (4) ACD/LogD (pH 7.4): 2.64; (5) ACD/BCF (pH 5.5): 59.96; (6) ACD/BCF (pH 7.4): 59.96; (7) ACD/KOC (pH 5.5): 651.92; (8) ACD/KOC (pH 7.4): 651.92; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 30.21 Å2; (13) Index of Refraction: 1.636; (14) Molar Refractivity: 54.15 cm3; (15) Molar Volume: 151 cm3; (16) Surface Tension: 50.3 dyne/cm; (17) Density: 1.582 g/cm3; (18) Flash Point: 139.3 °C; (19) Enthalpy of Vaporization: 54.73 kJ/mol; (20) Boiling Point: 306.8 °C at 760 mmHg; (21) Vapour Pressure: 0.000755 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCC(=O)c2cc1c(occ1)cc2
(2) InChI: InChI=1/C10H7BrO2/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5H,6H2
(3) InChIKey: KRXJQVYCIGDILC-UHFFFAOYAB