(3-methylphenyl)phosphonic acid

C7H9O3P — CID 3353434

IUPAC(3-methylphenyl)phosphonic acid
SMILESCc1cccc(P(=O)(O)O)c1
InChIInChI=1S/C7H9O3P/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyPLTITAYELKYVLW-UHFFFAOYSA-N
MW172.12 g/mol
LogP0.80
Rot. Bonds1

About (3-methylphenyl)phosphonic acid

(3-methylphenyl)phosphonic acid (PubChem CID 3353434) has the molecular formula C7H9O3P and a molecular weight of 172.12 g/mol. Its IUPAC name is (3-methylphenyl)phosphonic acid.

Molecular Properties

Compound Name(3-methylphenyl)phosphonic acid
PubChem CID3353434
Molecular FormulaC7H9O3P
Molecular Weight172.12 g/mol
Exact Mass172.03
IUPAC Name(3-methylphenyl)phosphonic acid
SMILESCc1cccc(P(=O)(O)O)c1
InChIInChI=1S/C7H9O3P/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyPLTITAYELKYVLW-UHFFFAOYSA-N
XLogP0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.12
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)phosphonic acid?
The IUPAC name of (3-methylphenyl)phosphonic acid (CID 3353434) is (3-methylphenyl)phosphonic acid.
What is the SMILES notation for (3-methylphenyl)phosphonic acid?
The canonical SMILES for (3-methylphenyl)phosphonic acid is Cc1cccc(P(=O)(O)O)c1.
What is the InChIKey of (3-methylphenyl)phosphonic acid?
The InChIKey is PLTITAYELKYVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O3P/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10).
What are the key properties of (3-methylphenyl)phosphonic acid?
(3-methylphenyl)phosphonic acid has a molecular weight of 172.12 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)phosphonic acid is sourced from PubChem (CID 3353434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).