1-bromo-4-(dimethoxyphosphorylmethyl)benzene

C9H12BrO3P — CID 2773761

IUPAC1-bromo-4-(dimethoxyphosphorylmethyl)benzene
SMILESCOP(=O)(Cc1ccc(Br)cc1)OC
InChIInChI=1S/C9H12BrO3P/c1-12-14(11,13-2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
InChIKeyUGQVUWCKOLSYSZ-UHFFFAOYSA-N
MW279.07 g/mol
LogP3.43
Rot. Bonds4

About 1-bromo-4-(dimethoxyphosphorylmethyl)benzene

1-bromo-4-(dimethoxyphosphorylmethyl)benzene (PubChem CID 2773761) has the molecular formula C9H12BrO3P and a molecular weight of 279.07 g/mol. Its IUPAC name is 1-bromo-4-(dimethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(dimethoxyphosphorylmethyl)benzene
PubChem CID2773761
Molecular FormulaC9H12BrO3P
Molecular Weight279.07 g/mol
Exact Mass277.97
IUPAC Name1-bromo-4-(dimethoxyphosphorylmethyl)benzene
SMILESCOP(=O)(Cc1ccc(Br)cc1)OC
InChIInChI=1S/C9H12BrO3P/c1-12-14(11,13-2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
InChIKeyUGQVUWCKOLSYSZ-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.07
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(dimethoxyphosphorylmethyl)benzene?
The IUPAC name of 1-bromo-4-(dimethoxyphosphorylmethyl)benzene (CID 2773761) is 1-bromo-4-(dimethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(dimethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(dimethoxyphosphorylmethyl)benzene is COP(=O)(Cc1ccc(Br)cc1)OC.
What is the InChIKey of 1-bromo-4-(dimethoxyphosphorylmethyl)benzene?
The InChIKey is UGQVUWCKOLSYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrO3P/c1-12-14(11,13-2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 1-bromo-4-(dimethoxyphosphorylmethyl)benzene?
1-bromo-4-(dimethoxyphosphorylmethyl)benzene has a molecular weight of 279.07 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(dimethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 2773761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).