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138487-94-2 | Benzenedicarboxylic acid, methylenebis- (9CI)
CAS No: 138487-94-2 Catalog No: AG0019A2 MDL No:
Product Description
Catalog Number:
AG0019A2
Chemical Name:
Benzenedicarboxylic acid, methylenebis- (9CI)
CAS Number:
138487-94-2
Molecular Formula:
C17H12O8
Molecular Weight:
344.2724
IUPAC Name:
3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
InChI:
InChI=1S/C17H12O8/c18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChI Key:
TYKLCAKICHXQNE-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(cccc1C(=O)O)Cc1cccc(c1C(=O)O)C(=O)O
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.053g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
344.275g/mol
Monoisotopic Mass:
344.053g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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