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CAS No.: | 35310-75-9 |
---|---|
Name: | 1-(3-BROMO-4-METHOXYPHENYL)ETHANONE |
Article Data: | 36 |
Molecular Structure: | |
Formula: | C9H9BrO2 |
Molecular Weight: | 229.073 |
Synonyms: | Acetophenone,3'-bromo-4'-methoxy- (7CI);3'-Bromo-4'-methoxyacetophenone;4-Acetyl-2-bromoanisole; |
Density: | 1.421 g/cm3 |
Melting Point: | 84-86 °C |
Boiling Point: | 316.6 °C at 760 mmHg |
Flash Point: | 145.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 26.30000 |
LogP: | 2.66030 |
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The Ethanone,1-(3-bromo-4-methoxyphenyl)-, with the CAS registry number 35310-75-9, has the systematic name and IUPAC name of 3'-Bromo-4'-methoxyacetophenone. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H9BrO2.
The characteristics of Ethanone,1-(3-bromo-4-methoxyphenyl)- are as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.98; (6)ACD/BCF (pH 7.4): 42.98; (7)ACD/KOC (pH 5.5): 513.73; (8)ACD/KOC (pH 7.4): 513.73; (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: 1.541; (14)Molar Refractivity: 50.64 cm3; (15)Molar Volume: 161.1 cm3; (16)Polarizability: 20.07×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.421 g/cm3; (19)Flash Point: 145.3 °C; (20)Enthalpy of Vaporization: 55.8 kJ/mol; (21)Boiling Point: 316.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000406 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(ccc1OC)C(=O)C
(2)InChI: InChI=1/C9H9BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
(3)InChIKey: JYPGOBDETCKKKV-UHFFFAOYAP