4-bromophenol;propan-2-one

C9H11BrO2 — CID 159519673

IUPAC4-bromophenol;propan-2-one
SMILESCC(C)=O.Oc1ccc(Br)cc1
InChIInChI=1S/C6H5BrO.C3H6O/c7-5-1-3-6(8)4-2-5;1-3(2)4/h1-4,8H;1-2H3
InChIKeyMBQKUEOPHLREKD-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.75
Rot. Bonds

About 4-bromophenol;propan-2-one

4-bromophenol;propan-2-one (PubChem CID 159519673) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromophenol;propan-2-one.

Molecular Properties

Compound Name4-bromophenol;propan-2-one
PubChem CID159519673
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name4-bromophenol;propan-2-one
SMILESCC(C)=O.Oc1ccc(Br)cc1
InChIInChI=1S/C6H5BrO.C3H6O/c7-5-1-3-6(8)4-2-5;1-3(2)4/h1-4,8H;1-2H3
InChIKeyMBQKUEOPHLREKD-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromophenol;propan-2-one?
The IUPAC name of 4-bromophenol;propan-2-one (CID 159519673) is 4-bromophenol;propan-2-one.
What is the SMILES notation for 4-bromophenol;propan-2-one?
The canonical SMILES for 4-bromophenol;propan-2-one is CC(C)=O.Oc1ccc(Br)cc1.
What is the InChIKey of 4-bromophenol;propan-2-one?
The InChIKey is MBQKUEOPHLREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO.C3H6O/c7-5-1-3-6(8)4-2-5;1-3(2)4/h1-4,8H;1-2H3.
What are the key properties of 4-bromophenol;propan-2-one?
4-bromophenol;propan-2-one has a molecular weight of 231.09 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromophenol;propan-2-one is sourced from PubChem (CID 159519673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).