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125247-02-1

125247-02-1 | 1,2-Benzenedicarboxylic acid, 1-[1-(4-bromophenyl)ethyl] ester

CAS No: 125247-02-1 Catalog No: AG000NE7 MDL No:

Product Description

Catalog Number:
AG000NE7
Chemical Name:
1,2-Benzenedicarboxylic acid, 1-[1-(4-bromophenyl)ethyl] ester
CAS Number:
125247-02-1
Molecular Formula:
C16H12BrO4-
Molecular Weight:
348.1681
IUPAC Name:
2-[1-(4-bromophenyl)ethoxycarbonyl]benzoate
InChI:
InChI=1S/C16H13BrO4/c1-10(11-6-8-12(17)9-7-11)21-16(20)14-5-3-2-4-13(14)15(18)19/h2-10H,1H3,(H,18,19)/p-1
InChI Key:
CEKNALRTJUZIBB-UHFFFAOYSA-M
SMILES:
Brc1ccc(cc1)C(OC(=O)c1ccccc1C(=O)[O-])C

Properties

Complexity:
371  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.992g/mol
Formal Charge:
-1  
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.172g/mol
Monoisotopic Mass:
346.992g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  

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