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114274-39-4

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Basic Information
CAS No.: 114274-39-4
Name: 5-Benzyloxy-isophthalic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 114274-39-4 (5-Benzyloxy-isophthalic acid)
Formula: C15H12O5
Molecular Weight: 272.257
Synonyms: 5-BENZYLOXY-ISOPHTHALIC ACID
Density: 1.366 g/cm3
Boiling Point: 525.5 °C at 760 mmHg
Flash Point: 202 °C
PSA: 83.83000
LogP: 2.66200
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Specification

The 5-Benzyloxy-isophthalic acid is an organic compound with the formula C15H12O5. The systematic name of this chemical is 5-(benzyloxy)benzene-1,3-dicarboxylic acid. With the CAS registry number 114274-39-4, it is also named as 1,3-benzenedicarboxylic acid, 5-(phenylmethoxy)-. In addition, the molecular weight is 272.25.

The other characteristics of 5-Benzyloxy-isophthalic acid can be summarized as: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.73; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 83.83 Å2; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 71.27 cm3; (14)Molar Volume: 199.1 cm3; (15)Polarizability: 28.25×10-24 cm3; (16)Surface Tension: 62.6 dyne/cm; (17)Density: 1.366 g/cm3; (18)Flash Point: 202 °C; (19)Enthalpy of Vaporization: 84.18 kJ/mol; (20)Boiling Point: 525.5 °C at 760 mmHg; (21)Vapour Pressure: 7.14E-12 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:OC(=O)c2cc(OCc1ccccc1)cc(c2)C(O)=O
2. InChI:InChI=1/C15H12O5/c16-14(17)11-6-12(15(18)19)8-13(7-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
3. InChIKey:IUVPKFJCXNRPIJ-UHFFFAOYAM
4. Std. InChI:InChI=1S/C15H12O5/c16-14(17)11-6-12(15(18)19)8-13(7-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
5. Std. InChIKey:IUVPKFJCXNRPIJ-UHFFFAOYSA-N