1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene

C9H8Br5O2P — CID 70617209

IUPAC1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene
SMILESCP(=O)(Oc1c(Br)cc(Br)cc1Br)C(Br)CBr
InChIInChI=1S/C9H8Br5O2P/c1-17(15,8(14)4-10)16-9-6(12)2-5(11)3-7(9)13/h2-3,8H,4H2,1H3
InChIKeyFBVUPOBLOHFYRE-UHFFFAOYSA-N
MW578.65 g/mol
LogP6.38
Rot. Bonds4

About 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene

1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene (PubChem CID 70617209) has the molecular formula C9H8Br5O2P and a molecular weight of 578.65 g/mol. Its IUPAC name is 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene
PubChem CID70617209
Molecular FormulaC9H8Br5O2P
Molecular Weight578.65 g/mol
Exact Mass573.62
IUPAC Name1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene
SMILESCP(=O)(Oc1c(Br)cc(Br)cc1Br)C(Br)CBr
InChIInChI=1S/C9H8Br5O2P/c1-17(15,8(14)4-10)16-9-6(12)2-5(11)3-7(9)13/h2-3,8H,4H2,1H3
InChIKeyFBVUPOBLOHFYRE-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate
CID 70559508
1,5-dibromo-3-[2-[3,5-dibromo-2-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene
CID 20503938
1,5-dibromo-3-(difluoromethoxy)-2-methoxybenzene
CID 119008038
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
(2,4,6-tribromophenyl) propanoate
CID 3018659
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
CID 22186312
1,3,5-tribromo-2-(3,5-dibromophenoxy)benzene
CID 86208551
N-(3-methylbutan-2-yl)-2-(2,4,6-tribromophenoxy)acetamide
CID 42977194
ethyl 2-bromo-2-(3,5-dibromo-2-methoxyphenyl)acetate
CID 91619385
4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
CID 14431137
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093
1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene
CID 70402954

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene?
The IUPAC name of 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene (CID 70617209) is 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene?
The canonical SMILES for 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene is CP(=O)(Oc1c(Br)cc(Br)cc1Br)C(Br)CBr.
What is the InChIKey of 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene?
The InChIKey is FBVUPOBLOHFYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br5O2P/c1-17(15,8(14)4-10)16-9-6(12)2-5(11)3-7(9)13/h2-3,8H,4H2,1H3.
What are the key properties of 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene?
1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene has a molecular weight of 578.65 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene is sourced from PubChem (CID 70617209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).