3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one

C10H10BrClO2 — CID 131312098

IUPAC3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one
SMILESO=C(CCBr)c1c(O)cccc1CCl
InChIInChI=1S/C10H10BrClO2/c11-5-4-9(14)10-7(6-12)2-1-3-8(10)13/h1-3,13H,4-6H2
InChIKeyFPZZPLHXHWVNNN-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.10
Rot. Bonds4

About 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one

3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one (PubChem CID 131312098) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one
PubChem CID131312098
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one
SMILESO=C(CCBr)c1c(O)cccc1CCl
InChIInChI=1S/C10H10BrClO2/c11-5-4-9(14)10-7(6-12)2-1-3-8(10)13/h1-3,13H,4-6H2
InChIKeyFPZZPLHXHWVNNN-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.10
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

3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
CID 134624591
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
CID 130926000
2-(bromomethyl)-6-hydroxybenzamide
CID 133057810
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one
CID 118801873

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one (CID 131312098) is 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one is O=C(CCBr)c1c(O)cccc1CCl.
What is the InChIKey of 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one?
The InChIKey is FPZZPLHXHWVNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c11-5-4-9(14)10-7(6-12)2-1-3-8(10)13/h1-3,13H,4-6H2.
What are the key properties of 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one?
3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one has a molecular weight of 277.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one is sourced from PubChem (CID 131312098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).