4-Bromo-7-methoxy-benzo[1,3]dioxole-5-carboxylic acid methyl ester

Details:

1.Introduction of 81474-46-6

With its systematic name of methyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate, 4-bromo-7-methoxy-benzo[1,3]dioxole-5-carboxylic acid methyl ester has CAS registry number of 81474-46-6. It also has other synonyms as 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylicacidmethylester; methyl 4-bromo-7-methoxy-benzo[1,3]dioxole-5-carboxylate; methyl 2-bromo-3,4-methylenedioxy-5-methoxybenzoate; 2-bromo-3,4-dioxymethylene-5-methyloxymethyl benzoate; 4-bromo-7-methoxy-benzo[1,3]dioxole-5-carboxylic acid methyl ester; methyl 4-bromo-7-methoxy-benzo[1,3]dioxole-5-; 1,3-benzodioxole-5-carboxylic acid, 4-bromo-7-methoxy-, methyl ester; methyl 4-bromo-7-methoxybenzo[d][1,3]dioxole-5-carboxylate. Our product has the purity of 99.0% with appearance of white powder.

2.Properties of 81474-46-6

ACD/LogP: 2.318
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.32
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 5.5): 34.03
ACD/BCF (pH 7.4): 34.03
ACD/KOC (pH 5.5): 434.65
ACD/KOC (pH 7.4): 434.65
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
Polar Surface Area: 53.99?²
Index of Refraction: 1.569
Molar Refractivity: 58.556 cm³
Molar Volume: 178.691 cm³
Polarizability: 23.213 10-24cm³
Surface Tension: 49.7830009460449 dyne/cm
Density: 1.618 g/cm³
Flash Point: 169.299 °C
Enthalpy of Vaporization: 60.157 kJ/mol
Boiling Point: 356.325 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C

3.Structure Descriptors of 81474-46-6

(1)InChI: InChI=1S/C10H9BrO5/c1-13-6-3-5(10(12)14-2)7(11)9-8(6)15-4-16-9/h3H,4H2,1-2H3
(2)InChIKey: LBTTXOWOLNELBG-UHFFFAOYSA-N
(3)Canonical SMILES : COC1=C2C(=C(C(=C1)C(=O)OC)Br)OCO2