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4-Cyanophenylphosphonic Acid

CAT: 0572-TRC-C999050-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C999050-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16672-78-9
Hazard Statement
No Data Available
Smiles
OP(=O)(O)c1ccc(cc1)C#N
Molecular Formula
C7 H6 N O3 P
Molecular Weight
183.101
InChI
InChI=1S/C7H6NO3P/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
Additionnal Information
IUPAC name: (4-cyanophenyl)phosphonic acid
Shipping Conditions
Room Temperature

Chemical Information

(4-Cyanophenyl)phosphonic acid
CAS Number16672-78-9
PubChem CID279159
IUPAC Name(4-cyanophenyl)phosphonic acid
Molecular FormulaC7H6NO3P
Molecular Weight183.10
XLogP-0.3
Topological Polar Surface Area81.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity243
SMILES
C1=CC(=CC=C1C#N)P(=O)(O)O
InChI
InChI=1S/C7H6NO3P/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKey
VRNGJVDKKRAVFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Cyanophenyl)phosphonic acid
CAS: 16672-78-9
CID: 279159
Formula: C7H6NO3P
MW: 183.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.10
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass183.00853005
Monoisotopic Mass183.00853005
Topological Polar Surface Area81.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity243
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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