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Benzoic acid,3-bromo-4-methoxy-, methyl ester

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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 Molecular Structure of 35450-37-4 (METHYL 3-BROMO-4-METHOXYBENZOATE  98) Hazard Symbols ToxicT
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

Benzoic acid,3-bromo-4-methoxy-, methyl ester 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

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