chloro dihydrogen phosphate;1,2,4-trichlorobenzene

C6H5Cl4O4P — CID 68982489

IUPACchloro dihydrogen phosphate;1,2,4-trichlorobenzene
SMILESClc1ccc(Cl)c(Cl)c1.O=P(O)(O)OCl
InChIInChI=1S/C6H3Cl3.ClH2O4P/c7-4-1-2-5(8)6(9)3-4;1-5-6(2,3)4/h1-3H;(H2,2,3,4)
InChIKeyNGEZZZDTFJOVKR-UHFFFAOYSA-N
MW313.89 g/mol
LogP3.90
Rot. Bonds1

About chloro dihydrogen phosphate;1,2,4-trichlorobenzene

chloro dihydrogen phosphate;1,2,4-trichlorobenzene (PubChem CID 68982489) has the molecular formula C6H5Cl4O4P and a molecular weight of 313.89 g/mol. Its IUPAC name is chloro dihydrogen phosphate;1,2,4-trichlorobenzene.

Molecular Properties

Compound Namechloro dihydrogen phosphate;1,2,4-trichlorobenzene
PubChem CID68982489
Molecular FormulaC6H5Cl4O4P
Molecular Weight313.89 g/mol
Exact Mass311.87
IUPAC Namechloro dihydrogen phosphate;1,2,4-trichlorobenzene
SMILESClc1ccc(Cl)c(Cl)c1.O=P(O)(O)OCl
InChIInChI=1S/C6H3Cl3.ClH2O4P/c7-4-1-2-5(8)6(9)3-4;1-5-6(2,3)4/h1-3H;(H2,2,3,4)
InChIKeyNGEZZZDTFJOVKR-UHFFFAOYSA-N
XLogP3.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methane;1,2,4-trichlorobenzene
CID 157397102
nitrous acid;1,2,4-trichlorobenzene
CID 174763822
sodium;hydride;1,2,4-trichlorobenzene
CID 173452443
sulfuryl dichloride;1,2,4-trichlorobenzene
CID 77134549
formonitrile;1,2,4-trichlorobenzene
CID 174386520
1,2-dichlorobenzene;1,2,4-trichlorobenzene
CID 161216251
[2,4,6-tris(2,4-dichlorophenyl)-3,5-diphosphonooxyphenyl] dihydrogen phosphate
CID 11765859
1,4-dichlorobenzene;phosphoric acid
CID 175035024
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
bis[(2,4-dichlorophenyl)-hydroxymethyl]phosphinic acid
CID 139464935
1-chloro-4-methylbenzene;1,2,4-trichlorobenzene
CID 90450640

Frequently Asked Questions

What is the IUPAC name of chloro dihydrogen phosphate;1,2,4-trichlorobenzene?
The IUPAC name of chloro dihydrogen phosphate;1,2,4-trichlorobenzene (CID 68982489) is chloro dihydrogen phosphate;1,2,4-trichlorobenzene.
What is the SMILES notation for chloro dihydrogen phosphate;1,2,4-trichlorobenzene?
The canonical SMILES for chloro dihydrogen phosphate;1,2,4-trichlorobenzene is Clc1ccc(Cl)c(Cl)c1.O=P(O)(O)OCl.
What is the InChIKey of chloro dihydrogen phosphate;1,2,4-trichlorobenzene?
The InChIKey is NGEZZZDTFJOVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3.ClH2O4P/c7-4-1-2-5(8)6(9)3-4;1-5-6(2,3)4/h1-3H;(H2,2,3,4).
What are the key properties of chloro dihydrogen phosphate;1,2,4-trichlorobenzene?
chloro dihydrogen phosphate;1,2,4-trichlorobenzene has a molecular weight of 313.89 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro dihydrogen phosphate;1,2,4-trichlorobenzene is sourced from PubChem (CID 68982489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).