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35458-39-0

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Basic Information
CAS No.: 35458-39-0
Name: 4-BROMO-2,5-DIMETHOXYBENZOIC ACID
Article Data: 9
Molecular Structure:
Molecular Structure of 35458-39-0 (4-BROMO-2,5-DIMETHOXYBENZOIC ACID)
Formula: C9H9BrO4
Molecular Weight: 261.072
Synonyms: 4-Bromo-2,5-dimethoxybenzoic acid;4-Bromo-2,5-dimethoxy-benzoic acid;
Density: 1.571 g/cm3
Boiling Point: 358.78 °C at 760 mmHg
Flash Point: 170.784 °C
PSA: 55.76000
LogP: 2.16450
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Specification

The Benzoic acid,4-bromo-2,5-dimethoxy-, with the CAS registry number 35458-39-0, is also known as 4-Bromo-2,5-dimethoxy-benzoic acid. This chemical's molecular formula is C9H9BrO4 and molecular weight is 261.07. What's more, its systematic name is 4-Bromo-2,5-dimethoxybenzoic acid.

Physical properties of Benzoic acid,4-bromo-2,5-dimethoxy- are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 55.76 Å2; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 54.23 cm3; (14)Molar Volume: 166.152 cm3; (15)Polarizability: 21.498×10-24 cm3; (16)Surface Tension: 46.225 dyne/cm; (17)Density: 1.571 g/cm3; (18)Flash Point: 170.784 °C; (19)Enthalpy of Vaporization: 63.764 kJ/mol; (20)Boiling Point: 358.78 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(c(cc1Br)OC)C(O)=O
(2)InChI: InChI=1/C9H9BrO4/c1-13-7-4-6(10)8(14-2)3-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: LNIJFUCQBPDEIV-UHFFFAOYSA-N