3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one

C11H13BrO2 — CID 129174735

IUPAC3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one
SMILESCC(C(=O)CO)c1ccc(CBr)cc1
InChIInChI=1S/C11H13BrO2/c1-8(11(14)7-13)10-4-2-9(6-12)3-5-10/h2-5,8,13H,6-7H2,1H3
InChIKeyTXRZAGJPSLQHAS-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.25
Rot. Bonds4

About 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one

3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one (PubChem CID 129174735) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one
PubChem CID129174735
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one
SMILESCC(C(=O)CO)c1ccc(CBr)cc1
InChIInChI=1S/C11H13BrO2/c1-8(11(14)7-13)10-4-2-9(6-12)3-5-10/h2-5,8,13H,6-7H2,1H3
InChIKeyTXRZAGJPSLQHAS-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
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CID 175259133
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
CID 69060435
1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
CID 89159529
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
CID 98159586
(2S)-2-amino-1-[4-(bromomethyl)phenyl]propan-1-one;hydrochloride
CID 155254847
4-(bromomethyl)-N-[1-(4-bromophenyl)ethyl]benzamide
CID 102850891
2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
CID 167315482
4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 102852055

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one (CID 129174735) is 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one is CC(C(=O)CO)c1ccc(CBr)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one?
The InChIKey is TXRZAGJPSLQHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(11(14)7-13)10-4-2-9(6-12)3-5-10/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one?
3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one is sourced from PubChem (CID 129174735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).