4,4'-biphenylenebisphosphonic acid - CAS 13817-79-3
Catalog:
BB043396
Product Name:
4,4'-biphenylenebisphosphonic acid
CAS:
13817-79-3
Synonyms:
Biphenyl-4,4'-diylbis(phosphonic acid); Biphenyl-4,4'-diphosphonic acid; NSC129448
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BB043396
1 g
$299
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IUPAC Name: [4-(4-phosphonophenyl)phenyl]phosphonic acid
Molecular Weight: 314.17
Molecular Formula: C12H12O6P2
Canonical SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C12H12O6P2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H2,13,14,15)(H2,16,17,18)
InChI Key: QWSZMKCGMDROKE-UHFFFAOYSA-N
Boiling Point: 634.5±65.0°C (Predicted)
Melting Point: >300°C
Purity: ≥97%
Density: 1.6±0.1 g/cm3
Appearance: White Powder
Complexity: 372
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 314.01091209
Formal Charge: 0
Heavy Atom Count: 20
Hydrogen Bond Acceptor Count: 6
Hydrogen Bond Donor Count: 4
Isotope Atom Count: 0
Monoisotopic Mass: 314.01091209
Rotatable Bond Count: 3
Topological Polar Surface Area: 115
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: -0.4
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