Basic information
- Name:
Benzeneacetic acid,4-bromo-a,a-dimethyl-, methyl ester
- Superlist Name:
- Methyl 2-(4-bromophenyl)-2,2-dimethylacetate
- CAS No.:
154825-97-5
- Molecular Structure:
- Formula:
- C11H13BrO2
- Molecular Weight:
- 257.12
- Synonyms:
- 2-(4-Bromophenyl)-2-methylpropanoicacid methyl ester;2-(4-Bromophenyl)-2-methylpropionic acid methyl ester;Methyl 2-(4-bromophenyl)-2-methylpropanoate;
- Density:
- 1.337 g/cm3
- Boiling Point:
- 290.322 °C at 760 mmHg
- Flash Point:
- 129.382 °C
- Appearance:
- Colourless oil
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Specification
The systematic name of this chemical is methyl 2-(4-bromophenyl)-2-methylpropanoate. With the CAS registry number 154825-97-5, it is also named as benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester. The product's categories are Aromatics Compounds; Aromatics. It is colourless oil which the formula C11H13BrO2.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 ?2; (7)Index of Refraction: 1.522; (8)Molar Refractivity: 58.73 cm3; (9)Molar Volume: 192.2 cm3; (10)Polarizability: 23.28×10-24 cm3; (11)Surface Tension: 35.7 dyne/cm; (12)Density: 1.337 g/cm3; (13)Flash Point: 129.4 °C; (14)Enthalpy of Vaporization: 52.97 kJ/mol; (15)Boiling Point: 290.3 °C at 760 mmHg; (16)Vapour Pressure: 0.00209 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(cc1)C(C(=O)OC)(C)C
2. InChI:InChI=1/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
3. InChIKey:JTYDXPPFLQSEAQ-UHFFFAOYAJ