2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone supplier

Name
2-BROMO-1-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ETHAN-1-ONE
EINECS 672-824-4
CAS No. 4629-54-3
Article Data13
CAS DataBase
Density 1.576 g/cm³
Solubility
Melting Point 115 °C
Formula C₁₀H₉BrO₃
Boiling Point 360.6 °C at 760 mmHg
Molecular Weight 257.084
Flash Point 171.9 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols C
Synonyms Ketone,1,4-benzodioxan-6-yl bromomethyl (7CI,8CI);1,4-Benzodioxan-6-yl bromomethyl ketone;2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one;2-Bromo-1-[2,3-dihydrobenzo[1,4]dioxin-6-yl]ethanone;3,4-Ethylenedioxyphenacylbromide;6-(2-Bromoethanoyl)-2,3-dihydrobenzo[1,4]dioxin;6-(Bromoacetyl)-1,4-benzodioxane;Bromomethyl (3,4-ethylenedioxy)phenyl ketone;
PSA 35.53000
LogP 2.03540

2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone Specification

This product is an organic compound with the formula C₁₀H₉BrO₃. The IUPAC name of this chemical is 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone. With the CAS registry number 4629-54-3, it is also named as Ethanone, 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-. In addition, the molecular weight is 257.08.

The other characteristics of 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 31.57; (6)ACD/BCF (pH 7.4): 31.57; (7)ACD/KOC (pH 5.5): 411.91; (8)ACD/KOC (pH 7.4): 411.91; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 54.78 cm³; (15)Molar Volume: 163 cm³; (16)Surface Tension: 53 dyne/cm; (17)Enthalpy of Vaporization: 60.63 kJ/mol; (18)Vapour Pressure: 2.19E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 255.973507; (22)MonoIsotopic Mass: 255.973507; (23)Topological Polar Surface Area: 35.5; (24)Heavy Atom Count: 14; (25)Complexity: 219.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:BrCC(=O)c1ccc2OCCOc2c1
2. InChI:InChI=1/C10H9BrO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
3. InChIKey:CSSHRKYOZTZFCX-UHFFFAOYAM
4. Std. InChI:InChI=1S/C10H9BrO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
5. Std. InChIKey:CSSHRKYOZTZFCX-UHFFFAOYSA-N

Product Name

2-BROMO-1-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ETHAN-1-ONE

2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone Specification

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