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

Name
METHYL 3-BROMO-4-METHOXYBENZOATE 98
EINECS 627-679-1
CAS No. 35450-37-4
Article Data30
CAS DataBase
Density 1.463 g/cm³
Solubility
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
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;
PSA 35.53000
LogP 2.24430

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

Product Name

METHYL 3-BROMO-4-METHOXYBENZOATE 98

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

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