1-(3-bromophenyl)-2,2-dichloroethanone

C8H5BrCl2O — CID 15937137

IUPAC1-(3-bromophenyl)-2,2-dichloroethanone
SMILESO=C(c1cccc(Br)c1)C(Cl)Cl
InChIInChI=1S/C8H5BrCl2O/c9-6-3-1-2-5(4-6)7(12)8(10)11/h1-4,8H
InChIKeyIFZFEXDFJOQPNR-UHFFFAOYSA-N
MW267.94 g/mol
LogP3.44
Rot. Bonds2

About 1-(3-bromophenyl)-2,2-dichloroethanone

1-(3-bromophenyl)-2,2-dichloroethanone (PubChem CID 15937137) has the molecular formula C8H5BrCl2O and a molecular weight of 267.94 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,2-dichloroethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,2-dichloroethanone
PubChem CID15937137
Molecular FormulaC8H5BrCl2O
Molecular Weight267.94 g/mol
Exact Mass265.89
IUPAC Name1-(3-bromophenyl)-2,2-dichloroethanone
SMILESO=C(c1cccc(Br)c1)C(Cl)Cl
InChIInChI=1S/C8H5BrCl2O/c9-6-3-1-2-5(4-6)7(12)8(10)11/h1-4,8H
InChIKeyIFZFEXDFJOQPNR-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.94
LogP ≤ 53.44
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

1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
3-bromobenzoic acid;ethane
CID 143530590
3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
CID 174490761
(3-bromophenyl)-(3-fluorophenyl)methanone
CID 19780750
1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
CID 114079049
3-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393941
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
CID 6368102
CID 6368102

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,2-dichloroethanone?
The IUPAC name of 1-(3-bromophenyl)-2,2-dichloroethanone (CID 15937137) is 1-(3-bromophenyl)-2,2-dichloroethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2,2-dichloroethanone?
The canonical SMILES for 1-(3-bromophenyl)-2,2-dichloroethanone is O=C(c1cccc(Br)c1)C(Cl)Cl.
What is the InChIKey of 1-(3-bromophenyl)-2,2-dichloroethanone?
The InChIKey is IFZFEXDFJOQPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O/c9-6-3-1-2-5(4-6)7(12)8(10)11/h1-4,8H.
What are the key properties of 1-(3-bromophenyl)-2,2-dichloroethanone?
1-(3-bromophenyl)-2,2-dichloroethanone has a molecular weight of 267.94 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,2-dichloroethanone is sourced from PubChem (CID 15937137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).