(3-butyl-2-chlorophenyl) diethyl phosphate

C14H22ClO4P — CID 70616337

IUPAC(3-butyl-2-chlorophenyl) diethyl phosphate
SMILESCCCCc1cccc(OP(=O)(OCC)OCC)c1Cl
InChIInChI=1S/C14H22ClO4P/c1-4-7-9-12-10-8-11-13(14(12)15)19-20(16,17-5-2)18-6-3/h8,10-11H,4-7,9H2,1-3H3
InChIKeyGUCYYWZTHPOSMZ-UHFFFAOYSA-N
MW320.75 g/mol
LogP5.24
Rot. Bonds9

About (3-butyl-2-chlorophenyl) diethyl phosphate

(3-butyl-2-chlorophenyl) diethyl phosphate (PubChem CID 70616337) has the molecular formula C14H22ClO4P and a molecular weight of 320.75 g/mol. Its IUPAC name is (3-butyl-2-chlorophenyl) diethyl phosphate.

Molecular Properties

Compound Name(3-butyl-2-chlorophenyl) diethyl phosphate
PubChem CID70616337
Molecular FormulaC14H22ClO4P
Molecular Weight320.75 g/mol
Exact Mass320.09
IUPAC Name(3-butyl-2-chlorophenyl) diethyl phosphate
SMILESCCCCc1cccc(OP(=O)(OCC)OCC)c1Cl
InChIInChI=1S/C14H22ClO4P/c1-4-7-9-12-10-8-11-13(14(12)15)19-20(16,17-5-2)18-6-3/h8,10-11H,4-7,9H2,1-3H3
InChIKeyGUCYYWZTHPOSMZ-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.75
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-chloro-3-ethylbenzene
CID 139904751
diethyl [2-(sulfanylmethyl)phenyl] phosphate
CID 87703315
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
bis(bis(2-butylphenyl) phosphate);nickel(2+)
CID 88827321
2-[2-(3-butyl-2-chlorophenoxy)ethoxy]ethanol
CID 70975521
1-butyl-2-[(2-butylphenoxy)-(2-butylphenyl)phosphoryl]oxybenzene
CID 141046812
1-butyl-2-chloro-3-ethenylbenzene
CID 174299293
1-bis(2-propylphenoxy)phosphoryl-2,3-dibutylbenzene
CID 87672742
(2-butylphenyl) phenyl phosphate
CID 18924623
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
N-(3-butyl-2-chlorophenyl)acetamide
CID 71304494

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-chlorophenyl) diethyl phosphate?
The IUPAC name of (3-butyl-2-chlorophenyl) diethyl phosphate (CID 70616337) is (3-butyl-2-chlorophenyl) diethyl phosphate.
What is the SMILES notation for (3-butyl-2-chlorophenyl) diethyl phosphate?
The canonical SMILES for (3-butyl-2-chlorophenyl) diethyl phosphate is CCCCc1cccc(OP(=O)(OCC)OCC)c1Cl.
What is the InChIKey of (3-butyl-2-chlorophenyl) diethyl phosphate?
The InChIKey is GUCYYWZTHPOSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClO4P/c1-4-7-9-12-10-8-11-13(14(12)15)19-20(16,17-5-2)18-6-3/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of (3-butyl-2-chlorophenyl) diethyl phosphate?
(3-butyl-2-chlorophenyl) diethyl phosphate has a molecular weight of 320.75 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-chlorophenyl) diethyl phosphate is sourced from PubChem (CID 70616337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).