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CAS No.: | 84167-74-8 |
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Name: | 2-ACETYL-5-BROMO-6-METHOXYNAPHTHALENE |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C13H11BrO2 |
Molecular Weight: | 279.133 |
Synonyms: | 2-Acetyl-5-bromo-6-methoxynaphthalene;5-Bromo-6-methoxy-2-naphthyl methyl ketone;6-Acetyl-1-bromo-2-methoxynaphthalene;2'-Acetonaphthone,5'-bromo-6'-methoxy- (7CI);1-(5-bromo-6-methoxynaphthalen-2-yl)ethanone;ethanone, 1-(5-bromo-6-methoxy-2-naphthalenyl)-;Ethanone, 1-(5-bromo-6-methoxy-2-naphthyl)-; |
Density: | 1.429 g/cm3 |
Melting Point: | 152-154°C(lit.) |
Boiling Point: | 389 °C at 760 mmHg |
Flash Point: | 189.1 °C |
Hazard Symbols: | C |
Risk Codes: | R34 |
PSA: | 26.30000 |
LogP: | 3.81350 |
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The Ethanone,1-(5-bromo-6-methoxy-2-naphthalenyl)-, with the CAS registry number 84167-74-8, has the systematic name of 1-(5-bromo-6-methoxynaphthalen-2-yl)ethanone. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C13H11BrO2.
The characteristics of Ethanone,1-(5-bromo-6-methoxy-2-naphthalenyl)- are as followings: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 219.21; (6)ACD/BCF (pH 7.4): 219.21; (7)ACD/KOC (pH 5.5): 1648.92; (8)ACD/KOC (pH 7.4): 1648.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 68.49 cm3; (15)Molar Volume: 195.2 cm3; (16)Polarizability: 27.15×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.429 g/cm3; (19)Flash Point: 189.1 °C; (20)Enthalpy of Vaporization: 63.83 kJ/mol; (21)Boiling Point: 389 °C at 760 mmHg; (22)Vapour Pressure: 2.94E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc2c(c1)ccc(OC)c2Br)C
(2)InChI: InChI=1/C13H11BrO2/c1-8(15)9-3-5-11-10(7-9)4-6-12(16-2)13(11)14/h3-7H,1-2H3
(3)InChIKey: KDDYYAXVVDTNND-UHFFFAOYAP