CAS No.4629-54-3,2-BROMO-1-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ETHAN-1-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4629-54-3
Name:	2-BROMO-1-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ETHAN-1-ONE
Article Data:	13

Formula:	C₁₀H₉BrO₃
Molecular Weight:	257.084
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;
EINECS:	672-824-4
Density:	1.576 g/cm³
Melting Point:	115 °C
Boiling Point:	360.6 °C at 760 mmHg
Flash Point:	171.9 °C
Hazard Symbols:	C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	35.53000
LogP:	2.03540

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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