-
Name
2-(Bromomethyl)-alpha-(methoxymethylene)benzeneacetic acid methyl ester
- EINECS
- CAS No. 107048-59-9
- Article Data5
- CAS DataBase
- Density 1.383 g/cm3
- Solubility
- Melting Point 94℃
- Formula C12H13BrO3
- Boiling Point 383.487 °C at 760 mmHg
- Molecular Weight 285.137
- Flash Point 185.726 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-[2-(Bromomethyl)phenyl]-3-methoxyacrylicacid methyl ester;3-Methoxy-2-(2-(bromomethyl)phenyl)acrylic acid methylester;Methyl 2-(2-bromomethylphenyl)-3-methoxyacrylate;Methyl a-(2-bromomethylphenyl)-b-methoxyacrylate;a-(2-Bromomethylphenyl)-b-methoxyacrylic acid methyl ester;
- PSA 35.53000
- LogP 2.74180
2-(Bromomethyl)-alpha-(methoxymethylene)benzeneacetic acid methyl ester Specification
The cas register number of 2-(Bromomethyl)-alpha-(methoxymethylene)benzeneacetic acid methyl ester is 107048-59-9. It also can be called as Methyl 2-(2-bromomethylphenyl)-3-methoxyacrylate and the Systematic name about this chemical is methyl (2Z)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate.
Physical properties about 2-(Bromomethyl)-alpha-(methoxymethylene)benzeneacetic acid methyl ester are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 106; (6)ACD/BCF (pH 7.4): 106; (7)ACD/KOC (pH 5.5): 978; (8)ACD/KOC (pH 7.4): 978; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 66.219 cm3; (15)Molar Volume: 206.117 cm3; (16)Surface Tension: 41.608 dyne/cm; (17)Density: 1.383 g/cm3; (18)Flash Point: 185.726 °C; (19)Enthalpy of Vaporization: 63.203 kJ/mol; (20)Boiling Point: 383.487 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: BrCc1ccccc1\C(=C\OC)C(=O)OC
2.InChI: InChI=1/C12H13BrO3/c1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13/h3-6,8H,7H2,1-2H3/b11-8-
3.InChIKey: MGUDGDSNHPKOLL-FLIBITNWBC
4.Std. InChI: InChI=1S/C12H13BrO3/c1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13/h3-6,8H,7H2,1-2H3/b11-8-.
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