2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene

C9H11Cl2OP — CID 139980761

IUPAC2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CP(=O)(Cl)Cl
InChIInChI=1S/C9H11Cl2OP/c1-7-4-3-5-8(2)9(7)6-13(10,11)12/h3-5H,6H2,1-2H3
InChIKeyKKMVALWHUMAXEE-UHFFFAOYSA-N
MW237.07 g/mol
LogP4.47
Rot. Bonds2

About 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene

2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene (PubChem CID 139980761) has the molecular formula C9H11Cl2OP and a molecular weight of 237.07 g/mol. Its IUPAC name is 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene
PubChem CID139980761
Molecular FormulaC9H11Cl2OP
Molecular Weight237.07 g/mol
Exact Mass235.99
IUPAC Name2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CP(=O)(Cl)Cl
InChIInChI=1S/C9H11Cl2OP/c1-7-4-3-5-8(2)9(7)6-13(10,11)12/h3-5H,6H2,1-2H3
InChIKeyKKMVALWHUMAXEE-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(dichlorophosphorylmethyl)-2-methylbenzene
CID 139980744
(2,6-dimethylphenyl)methylphosphane;hydrobromide
CID 173123679
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene
CID 58149351
3-(2,6-dimethylphenyl)propanal
CID 73014071
1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene
CID 159917872
2-dimethylphosphoryl-1,3-dimethylbenzene
CID 146299903
phosphoric acid;tris(1,2,3-trimethylbenzene)
CID 175926272
1-methyl-2-[[methyl-[(2-methylphenyl)methyl]phosphoryl]methyl]benzene
CID 145133385
(2,6-dimethylphenyl)methanesulfonamide
CID 23161120
(2-ethyl-6-methylphenyl)methylphosphanium bromide
CID 68944646

Frequently Asked Questions

What is the IUPAC name of 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene?
The IUPAC name of 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene (CID 139980761) is 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene.
What is the SMILES notation for 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene?
The canonical SMILES for 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene is Cc1cccc(C)c1CP(=O)(Cl)Cl.
What is the InChIKey of 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene?
The InChIKey is KKMVALWHUMAXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2OP/c1-7-4-3-5-8(2)9(7)6-13(10,11)12/h3-5H,6H2,1-2H3.
What are the key properties of 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene?
2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene has a molecular weight of 237.07 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene is sourced from PubChem (CID 139980761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).