Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzoic acid,3-bromo-4-methoxy-, methyl ester |
EINECS | 627-679-1 |
CAS No. | 35450-37-4 | Density | 1.463 g/cm3 |
PSA | 35.53000 | LogP | 2.24430 |
Solubility | N/A | Melting Point |
98-100 °C(lit.) |
Formula | C9H9BrO3 | Boiling Point | 298.1 °C at 760 mmHg |
Molecular Weight | 245.073 | Flash Point | 134.1 °C |
Transport Information | UN 2811 6.1/PG 3 | Appearance | N/A |
Safety | 45 | Risk Codes | 25 |
Molecular Structure | Hazard Symbols | T | |
Synonyms |
p-Anisicacid, 3-bromo-, methyl ester (6CI);3-Bromo-4-methoxybenzoic acid methyl ester;Methyl 3-bromo-4-methoxybenzoate;Methyl 3-bromoanisate; |
Article Data | 30 |
The Benzoic acid,3-bromo-4-methoxy-, methyl ester, with the CAS registry number 35450-37-4, has the systematic name of methyl 3-bromo-4-methoxybenzoate. It belongs to the following product categories: Aromatic Esters; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds. And the molecular formula of the chemical is C9H9BrO3.
The characteristics of Benzoic acid,3-bromo-4-methoxy-, methyl ester are as followings: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.61; (6)ACD/BCF (pH 7.4): 72.61; (7)ACD/KOC (pH 5.5): 747.71; (8)ACD/KOC (pH 7.4): 747.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 52.39 cm3; (15)Molar Volume: 167.5 cm3; (16)Polarizability: 20.77×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.462 g/cm3; (19)Flash Point: 134.1 °C; (20)Enthalpy of Vaporization: 53.8 kJ/mol; (21)Boiling Point: 298.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00129 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is toxic if swallowed. Therefore, if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(ccc1OC)C(=O)OC
(2)InChI: InChI=1/C9H9BrO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
(3)InChIKey: ZREVPFANJBZHEU-UHFFFAOYAL