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| CAS No.: | 35450-37-4 |
|---|---|
| Name: | METHYL 3-BROMO-4-METHOXYBENZOATE 98 |
| Molecular Structure: | |
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|
|
| Formula: | C9H9BrO3 |
| Molecular Weight: | 245.073 |
| Synonyms: | p-Anisicacid, 3-bromo-, methyl ester (6CI);3-Bromo-4-methoxybenzoic acid methyl ester;Methyl 3-bromo-4-methoxybenzoate;Methyl 3-bromoanisate; |
| EINECS: | 627-679-1 |
| Density: | 1.463 g/cm3 |
| Melting Point: | 98-100 °C(lit.) |
| Boiling Point: | 298.1 °C at 760 mmHg |
| Flash Point: | 134.1 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | 45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 35.53000 |
| LogP: | 2.24430 |
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Specification
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