1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene

C12H18ClO3P — CID 25065173

IUPAC1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
SMILESCCCCOP(=O)(CC)Oc1ccccc1Cl
InChIInChI=1S/C12H18ClO3P/c1-3-5-10-15-17(14,4-2)16-12-9-7-6-8-11(12)13/h6-9H,3-5,10H2,1-2H3
InChIKeyWQPTVTSRYAYBDA-UHFFFAOYSA-N
MW276.70 g/mol
LogP4.75
Rot. Bonds7

About 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene

1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene (PubChem CID 25065173) has the molecular formula C12H18ClO3P and a molecular weight of 276.70 g/mol. Its IUPAC name is 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene.

Molecular Properties

Compound Name1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
PubChem CID25065173
Molecular FormulaC12H18ClO3P
Molecular Weight276.70 g/mol
Exact Mass276.07
IUPAC Name1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
SMILESCCCCOP(=O)(CC)Oc1ccccc1Cl
InChIInChI=1S/C12H18ClO3P/c1-3-5-10-15-17(14,4-2)16-12-9-7-6-8-11(12)13/h6-9H,3-5,10H2,1-2H3
InChIKeyWQPTVTSRYAYBDA-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
CID 71410364
1-ethyl-2-[ethyl-(2-ethylphenoxy)phosphoryl]oxybenzene
CID 87155659
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527
2-bis(2-chlorophenoxy)phosphorylacetonitrile
CID 154139597
1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
CID 6425598
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726
(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
CID 172763813
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
dibutyl (2-propan-2-ylphenyl) phosphate
CID 68581735

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene?
The IUPAC name of 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene (CID 25065173) is 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene.
What is the SMILES notation for 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene?
The canonical SMILES for 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene is CCCCOP(=O)(CC)Oc1ccccc1Cl.
What is the InChIKey of 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene?
The InChIKey is WQPTVTSRYAYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClO3P/c1-3-5-10-15-17(14,4-2)16-12-9-7-6-8-11(12)13/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene?
1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene has a molecular weight of 276.70 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene is sourced from PubChem (CID 25065173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).