methyl 2-phosphanylbenzoate

C8H9O2P — CID 156736008

IUPACmethyl 2-phosphanylbenzoate
SMILESCOC(=O)c1ccccc1P
InChIInChI=1S/C8H9O2P/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5H,11H2,1H3
InChIKeyAJLUVFZJRJHODT-UHFFFAOYSA-N
MW168.13 g/mol
LogP0.97
Rot. Bonds1

About methyl 2-phosphanylbenzoate

methyl 2-phosphanylbenzoate (PubChem CID 156736008) has the molecular formula C8H9O2P and a molecular weight of 168.13 g/mol. Its IUPAC name is methyl 2-phosphanylbenzoate.

Molecular Properties

Compound Namemethyl 2-phosphanylbenzoate
PubChem CID156736008
Molecular FormulaC8H9O2P
Molecular Weight168.13 g/mol
Exact Mass168.03
IUPAC Namemethyl 2-phosphanylbenzoate
SMILESCOC(=O)c1ccccc1P
InChIInChI=1S/C8H9O2P/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5H,11H2,1H3
InChIKeyAJLUVFZJRJHODT-UHFFFAOYSA-N
XLogP0.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
CID 134891801
methyl 2-hydroxybenzoate;urea
CID 174888687
ethane;methane;methyl 2-methylbenzoate
CID 168902289
ethane;methyl 2-methoxybenzoate
CID 178037044
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069

Frequently Asked Questions

What is the IUPAC name of methyl 2-phosphanylbenzoate?
The IUPAC name of methyl 2-phosphanylbenzoate (CID 156736008) is methyl 2-phosphanylbenzoate.
What is the SMILES notation for methyl 2-phosphanylbenzoate?
The canonical SMILES for methyl 2-phosphanylbenzoate is COC(=O)c1ccccc1P.
What is the InChIKey of methyl 2-phosphanylbenzoate?
The InChIKey is AJLUVFZJRJHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O2P/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5H,11H2,1H3.
What are the key properties of methyl 2-phosphanylbenzoate?
methyl 2-phosphanylbenzoate has a molecular weight of 168.13 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phosphanylbenzoate is sourced from PubChem (CID 156736008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).