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192770-03-9 | 1,4-Benzenedicarboxylic acid, 2-bromo-, compd. with pyridine (1:2) (9CI)
CAS No: 192770-03-9 Catalog No: AG002GB0 MDL No:
Product Description
Catalog Number:
AG002GB0
Chemical Name:
1,4-Benzenedicarboxylic acid, 2-bromo-, compd. with pyridine (1:2) (9CI)
CAS Number:
192770-03-9
Molecular Formula:
C18H15BrN2O4
Molecular Weight:
403.2267
IUPAC Name:
2-bromoterephthalic acid;pyridine
InChI:
InChI=1S/C8H5BrO4.2C5H5N/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;2*1-2-4-6-5-3-1/h1-3H,(H,10,11)(H,12,13);2*1-5H
InChI Key:
HPJGAHQXKWPDQB-UHFFFAOYSA-N
SMILES:
c1cc[nH+]cc1.c1cc[nH+]cc1.[O-]C(=O)c1ccc(c(c1)Br)C(=O)[O-]
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.022g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
403.232g/mol
Monoisotopic Mass:
402.022g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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