[bromo(phenyl)methyl]-ethoxyphosphinic acid

C9H12BrO3P — CID 88730556

IUPAC[bromo(phenyl)methyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(Br)c1ccccc1
InChIInChI=1S/C9H12BrO3P/c1-2-13-14(11,12)9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyVPYDLRXNZGTSSW-UHFFFAOYSA-N
MW279.07 g/mol
LogP3.30
Rot. Bonds4

About [bromo(phenyl)methyl]-ethoxyphosphinic acid

[bromo(phenyl)methyl]-ethoxyphosphinic acid (PubChem CID 88730556) has the molecular formula C9H12BrO3P and a molecular weight of 279.07 g/mol. Its IUPAC name is [bromo(phenyl)methyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[bromo(phenyl)methyl]-ethoxyphosphinic acid
PubChem CID88730556
Molecular FormulaC9H12BrO3P
Molecular Weight279.07 g/mol
Exact Mass277.97
IUPAC Name[bromo(phenyl)methyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(Br)c1ccccc1
InChIInChI=1S/C9H12BrO3P/c1-2-13-14(11,12)9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyVPYDLRXNZGTSSW-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.07
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
CID 88731355
[bromo(phenyl)methyl]phosphonic acid
CID 11736830
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
CID 139059162
3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080161
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
ethoxy-[1-(4-hydroxyphenyl)-2,2-dimethylpropyl]phosphinic acid
CID 141142647
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094

Frequently Asked Questions

What is the IUPAC name of [bromo(phenyl)methyl]-ethoxyphosphinic acid?
The IUPAC name of [bromo(phenyl)methyl]-ethoxyphosphinic acid (CID 88730556) is [bromo(phenyl)methyl]-ethoxyphosphinic acid.
What is the SMILES notation for [bromo(phenyl)methyl]-ethoxyphosphinic acid?
The canonical SMILES for [bromo(phenyl)methyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(Br)c1ccccc1.
What is the InChIKey of [bromo(phenyl)methyl]-ethoxyphosphinic acid?
The InChIKey is VPYDLRXNZGTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrO3P/c1-2-13-14(11,12)9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of [bromo(phenyl)methyl]-ethoxyphosphinic acid?
[bromo(phenyl)methyl]-ethoxyphosphinic acid has a molecular weight of 279.07 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(phenyl)methyl]-ethoxyphosphinic acid is sourced from PubChem (CID 88730556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).