1-(2-chlorophenoxy)propylphosphonic acid

C9H12ClO4P — CID 67896081

IUPAC1-(2-chlorophenoxy)propylphosphonic acid
SMILESCCC(Oc1ccccc1Cl)P(=O)(O)O
InChIInChI=1S/C9H12ClO4P/c1-2-9(15(11,12)13)14-8-6-4-3-5-7(8)10/h3-6,9H,2H2,1H3,(H2,11,12,13)
InChIKeyZDXNHVGDVCVYGG-UHFFFAOYSA-N
MW250.62 g/mol
LogP2.63
Rot. Bonds4

About 1-(2-chlorophenoxy)propylphosphonic acid

1-(2-chlorophenoxy)propylphosphonic acid (PubChem CID 67896081) has the molecular formula C9H12ClO4P and a molecular weight of 250.62 g/mol. Its IUPAC name is 1-(2-chlorophenoxy)propylphosphonic acid.

Molecular Properties

Compound Name1-(2-chlorophenoxy)propylphosphonic acid
PubChem CID67896081
Molecular FormulaC9H12ClO4P
Molecular Weight250.62 g/mol
Exact Mass250.02
IUPAC Name1-(2-chlorophenoxy)propylphosphonic acid
SMILESCCC(Oc1ccccc1Cl)P(=O)(O)O
InChIInChI=1S/C9H12ClO4P/c1-2-9(15(11,12)13)14-8-6-4-3-5-7(8)10/h3-6,9H,2H2,1H3,(H2,11,12,13)
InChIKeyZDXNHVGDVCVYGG-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
(2S)-2-(2-chlorophenoxy)butanoate
CID 7268784
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542
1-(1-bromopropoxy)-2-chlorobenzene
CID 67903690
3-(2-chlorophenoxy)pentanoic acid
CID 114990652
2-(2-chlorophenoxy)pentan-3-one
CID 64866523
(2S)-2-(2-chlorophenoxy)butan-1-amine
CID 94266424
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
4-(2-chlorophenoxy)pentanehydrazide
CID 63574443
3-amino-N-[2-(2-chlorophenoxy)butyl]propanamide
CID 119340532
N-[2-(2-chlorophenoxy)butyl]-2-(methylamino)acetamide
CID 119813227
(2-chlorophenyl) dihydrogen phosphate dichloride
CID 20976937

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenoxy)propylphosphonic acid?
The IUPAC name of 1-(2-chlorophenoxy)propylphosphonic acid (CID 67896081) is 1-(2-chlorophenoxy)propylphosphonic acid.
What is the SMILES notation for 1-(2-chlorophenoxy)propylphosphonic acid?
The canonical SMILES for 1-(2-chlorophenoxy)propylphosphonic acid is CCC(Oc1ccccc1Cl)P(=O)(O)O.
What is the InChIKey of 1-(2-chlorophenoxy)propylphosphonic acid?
The InChIKey is ZDXNHVGDVCVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClO4P/c1-2-9(15(11,12)13)14-8-6-4-3-5-7(8)10/h3-6,9H,2H2,1H3,(H2,11,12,13).
What are the key properties of 1-(2-chlorophenoxy)propylphosphonic acid?
1-(2-chlorophenoxy)propylphosphonic acid has a molecular weight of 250.62 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenoxy)propylphosphonic acid is sourced from PubChem (CID 67896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).