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| CAS No.: | 66916-99-2 |
|---|---|
| Name: | 2-Bromo-4-methoxyphenylacetic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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|
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| Formula: | C9H9BrO3 |
| Molecular Weight: | 245.073 |
| Synonyms: | 2-(2-Bromo-4-methoxyphenyl)aceticacid;2-Bromo-4-methoxyphenylacetic acid;(2-bromo-4-methoxyphenyl)acetic acid;benzeneacetic acid, 2-bromo-4-methoxy-; |
| Density: | 1.56 g/cm3 |
| Melting Point: | 127-131 °C(lit.) |
| Boiling Point: | 353.6 °C at 760 mmHg |
| Flash Point: | 167.6 °C |
| Hazard Symbols: |
 Xn;  N
|
| Risk Codes: | 22-50 |
| Safety: | 60-61 |
| Transport Information: | UN 2811 |
| PSA: | 46.53000 |
| LogP: | 2.08480 |
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Specification
The 2-Bromo-4-methoxyphenylacetic acid, with the CAS registry number 66916-99-2, is also called benzeneacetic acid, 2-bromo-4-methoxy-. It belongs to the following product categories: Aromatic Phenylacetic Acids and Derivatives; Phenylacetic acid; C9; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C9H9BrO3.
The characteristics of 2-Bromo-4-methoxyphenylacetic acid are as followings: (1)ACD/LogP; 2.31; (2)# of Rule of 5 Violations; 0; (3)ACD/LogD (pH 5.5); 0.99; (4)ACD/LogD (pH 7.4); -0.78; (5)ACD/BCF (pH 5.5); 1.62; (6)ACD/BCF (pH 7.4); 1; (7)ACD/KOC (pH 5.5); 20.7; (8)ACD/KOC (pH 7.4); 1; (9)#H bond acceptors; 3; (10)#H bond donors; 1; (11)#Freely Rotating Bonds; 3; (12)Polar Surface Area; 35.53 Å2; (13)Index of Refraction; 1.572; (14)Molar Refractivity; 51.73 cm3; (15)Molar Volume; 157 cm3; (16)Polarizability; 20.5×10-24cm3; (17)Surface Tension; 47.7 dyne/cm; (18)Density; 1.56 g/cm3; (19)Flash Point; 167.6 °C; (20)Enthalpy of Vaporization; 63.16 kJ/mol; (21)Boiling Point; 353.6 °C at 760 mmHg; (22)Vapour Pressure; 1.31E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is very toxic to aquatic organisms, and harmful if swallowed. Therefore, you had better take the following instructions: The container must be disposed of as hazardous waste, and avoid release to the environment. Refer to special instructions safety data sheet.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(OC)ccc1CC(=O)O
(2)InChI: InChI=1/C9H9BrO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
(3)InChIKey: XQELSBAAFMYSMG-UHFFFAOYAT