1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone

C9H9BrO2 — CID 118573514

IUPAC1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(CO)c1
InChIInChI=1S/C9H9BrO2/c1-6(12)7-2-3-9(10)8(4-7)5-11/h2-4,11H,5H2,1H3
InChIKeyGJPHOKGFGGIQCC-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.14
Rot. Bonds2

About 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone

1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone (PubChem CID 118573514) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
PubChem CID118573514
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(CO)c1
InChIInChI=1S/C9H9BrO2/c1-6(12)7-2-3-9(10)8(4-7)5-11/h2-4,11H,5H2,1H3
InChIKeyGJPHOKGFGGIQCC-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 118819058
(2-bromo-5-prop-1-en-2-ylphenyl)methanol
CID 175563354
1-[3-hydroxy-4-(hydroxymethyl)phenyl]ethanone
CID 90368486
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
1-[4-(4-acetyl-2-bromophenyl)phenyl]ethanone
CID 20641223
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone
CID 130130966
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
CID 174888398
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
2-hydroxy-1-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropan-1-one
CID 68740835

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone (CID 118573514) is 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone is CC(=O)c1ccc(Br)c(CO)c1.
What is the InChIKey of 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone?
The InChIKey is GJPHOKGFGGIQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6(12)7-2-3-9(10)8(4-7)5-11/h2-4,11H,5H2,1H3.
What are the key properties of 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone?
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone has a molecular weight of 229.07 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 118573514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).