1-dimethylphosphoryloxy-3-methylbenzene

C9H13O2P — CID 23081729

IUPAC1-dimethylphosphoryloxy-3-methylbenzene
SMILESCc1cccc(OP(C)(C)=O)c1
InChIInChI=1S/C9H13O2P/c1-8-5-4-6-9(7-8)11-12(2,3)10/h4-7H,1-3H3
InChIKeyJAQMXWKDTKQIQQ-UHFFFAOYSA-N
MW184.18 g/mol
LogP2.91
Rot. Bonds2

About 1-dimethylphosphoryloxy-3-methylbenzene

1-dimethylphosphoryloxy-3-methylbenzene (PubChem CID 23081729) has the molecular formula C9H13O2P and a molecular weight of 184.18 g/mol. Its IUPAC name is 1-dimethylphosphoryloxy-3-methylbenzene.

Molecular Properties

Compound Name1-dimethylphosphoryloxy-3-methylbenzene
PubChem CID23081729
Molecular FormulaC9H13O2P
Molecular Weight184.18 g/mol
Exact Mass184.07
IUPAC Name1-dimethylphosphoryloxy-3-methylbenzene
SMILESCc1cccc(OP(C)(C)=O)c1
InChIInChI=1S/C9H13O2P/c1-8-5-4-6-9(7-8)11-12(2,3)10/h4-7H,1-3H3
InChIKeyJAQMXWKDTKQIQQ-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 52.91
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

azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
hydroxy-methyl-(3-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 21154482
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
ethane;methyl-methylimino-bis(3-methylphenoxy)-λ5-phosphane
CID 91278788
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
1-bis(3-methylphenoxy)phosphorylpropan-2-one
CID 176899412
(3-methylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 89083431
sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane
CID 88813408
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
ethoxy (3-methylphenyl) hydrogen phosphate
CID 172816052

Frequently Asked Questions

What is the IUPAC name of 1-dimethylphosphoryloxy-3-methylbenzene?
The IUPAC name of 1-dimethylphosphoryloxy-3-methylbenzene (CID 23081729) is 1-dimethylphosphoryloxy-3-methylbenzene.
What is the SMILES notation for 1-dimethylphosphoryloxy-3-methylbenzene?
The canonical SMILES for 1-dimethylphosphoryloxy-3-methylbenzene is Cc1cccc(OP(C)(C)=O)c1.
What is the InChIKey of 1-dimethylphosphoryloxy-3-methylbenzene?
The InChIKey is JAQMXWKDTKQIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O2P/c1-8-5-4-6-9(7-8)11-12(2,3)10/h4-7H,1-3H3.
What are the key properties of 1-dimethylphosphoryloxy-3-methylbenzene?
1-dimethylphosphoryloxy-3-methylbenzene has a molecular weight of 184.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethylphosphoryloxy-3-methylbenzene is sourced from PubChem (CID 23081729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).