1-bromo-4-(dimethylphosphorylmethyl)benzene

C9H12BrOP — CID 58444641

IUPAC1-bromo-4-(dimethylphosphorylmethyl)benzene
SMILESCP(C)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H12BrOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
InChIKeyFGJPFDJNTTYULW-UHFFFAOYSA-N
MW247.07 g/mol
LogP3.57
Rot. Bonds2

About 1-bromo-4-(dimethylphosphorylmethyl)benzene

1-bromo-4-(dimethylphosphorylmethyl)benzene (PubChem CID 58444641) has the molecular formula C9H12BrOP and a molecular weight of 247.07 g/mol. Its IUPAC name is 1-bromo-4-(dimethylphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(dimethylphosphorylmethyl)benzene
PubChem CID58444641
Molecular FormulaC9H12BrOP
Molecular Weight247.07 g/mol
Exact Mass245.98
IUPAC Name1-bromo-4-(dimethylphosphorylmethyl)benzene
SMILESCP(C)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H12BrOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
InChIKeyFGJPFDJNTTYULW-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 177154683
CID 177154683
N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine
CID 141349072
1-bromo-4-[dimethylphosphorylmethyl(methyl)phosphoryl]benzene
CID 59068651
1-bromo-4-ethylbenzene
CID 15313
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
(4-bromophenyl)-methylphosphinic acid
CID 129135167
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene
CID 59412972
(4-bromophenyl)methyl-oxosulfanium
CID 158930689
1-bromo-4-ethylbenzene;N-methylmethanamine
CID 143984882

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(dimethylphosphorylmethyl)benzene?
The IUPAC name of 1-bromo-4-(dimethylphosphorylmethyl)benzene (CID 58444641) is 1-bromo-4-(dimethylphosphorylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(dimethylphosphorylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(dimethylphosphorylmethyl)benzene is CP(C)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(dimethylphosphorylmethyl)benzene?
The InChIKey is FGJPFDJNTTYULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrOP/c1-12(2,11)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 1-bromo-4-(dimethylphosphorylmethyl)benzene?
1-bromo-4-(dimethylphosphorylmethyl)benzene has a molecular weight of 247.07 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(dimethylphosphorylmethyl)benzene is sourced from PubChem (CID 58444641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).