chlorobenzene;chloro dihydrogen phosphate

C6H7Cl2O4P — CID 67722958

IUPACchlorobenzene;chloro dihydrogen phosphate
SMILESClc1ccccc1.O=P(O)(O)OCl
InChIInChI=1S/C6H5Cl.ClH2O4P/c7-6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5H;(H2,2,3,4)
InChIKeyBWCQZQAWMZRUJI-UHFFFAOYSA-N
MW245.00 g/mol
LogP2.59
Rot. Bonds1

About chlorobenzene;chloro dihydrogen phosphate

chlorobenzene;chloro dihydrogen phosphate (PubChem CID 67722958) has the molecular formula C6H7Cl2O4P and a molecular weight of 245.00 g/mol. Its IUPAC name is chlorobenzene;chloro dihydrogen phosphate.

Molecular Properties

Compound Namechlorobenzene;chloro dihydrogen phosphate
PubChem CID67722958
Molecular FormulaC6H7Cl2O4P
Molecular Weight245.00 g/mol
Exact Mass243.95
IUPAC Namechlorobenzene;chloro dihydrogen phosphate
SMILESClc1ccccc1.O=P(O)(O)OCl
InChIInChI=1S/C6H5Cl.ClH2O4P/c7-6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5H;(H2,2,3,4)
InChIKeyBWCQZQAWMZRUJI-UHFFFAOYSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;chloro dihydrogen phosphate?
The IUPAC name of chlorobenzene;chloro dihydrogen phosphate (CID 67722958) is chlorobenzene;chloro dihydrogen phosphate.
What is the SMILES notation for chlorobenzene;chloro dihydrogen phosphate?
The canonical SMILES for chlorobenzene;chloro dihydrogen phosphate is Clc1ccccc1.O=P(O)(O)OCl.
What is the InChIKey of chlorobenzene;chloro dihydrogen phosphate?
The InChIKey is BWCQZQAWMZRUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.ClH2O4P/c7-6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5H;(H2,2,3,4).
What are the key properties of chlorobenzene;chloro dihydrogen phosphate?
chlorobenzene;chloro dihydrogen phosphate has a molecular weight of 245.00 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;chloro dihydrogen phosphate is sourced from PubChem (CID 67722958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).