2-bromo-1-phenylethanone;hydrochloride

C8H8BrClO — CID 172844250

IUPAC2-bromo-1-phenylethanone;hydrochloride
SMILESCl.O=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6H2;1H
InChIKeyXWHFBUBBVDXCRM-UHFFFAOYSA-N
MW235.51 g/mol
LogP2.69
Rot. Bonds2

About 2-bromo-1-phenylethanone;hydrochloride

2-bromo-1-phenylethanone;hydrochloride (PubChem CID 172844250) has the molecular formula C8H8BrClO and a molecular weight of 235.51 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;hydrochloride
PubChem CID172844250
Molecular FormulaC8H8BrClO
Molecular Weight235.51 g/mol
Exact Mass233.94
IUPAC Name2-bromo-1-phenylethanone;hydrochloride
SMILESCl.O=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6H2;1H
InChIKeyXWHFBUBBVDXCRM-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
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1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
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benzene;2-hydroxy-1-phenylethanone
CID 174663024
4-(2-bromoacetyl)benzoyl chloride
CID 57372356
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
CID 173152165
CID 173152165
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenyl(111C)propan-1-one
CID 11159350

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;hydrochloride?
The IUPAC name of 2-bromo-1-phenylethanone;hydrochloride (CID 172844250) is 2-bromo-1-phenylethanone;hydrochloride.
What is the SMILES notation for 2-bromo-1-phenylethanone;hydrochloride?
The canonical SMILES for 2-bromo-1-phenylethanone;hydrochloride is Cl.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;hydrochloride?
The InChIKey is XWHFBUBBVDXCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6H2;1H.
What are the key properties of 2-bromo-1-phenylethanone;hydrochloride?
2-bromo-1-phenylethanone;hydrochloride has a molecular weight of 235.51 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;hydrochloride is sourced from PubChem (CID 172844250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).