1-(2-bromo-6-methylphenyl)-2-chloroethanone

C9H8BrClO — CID 130742601

IUPAC1-(2-bromo-6-methylphenyl)-2-chloroethanone
SMILESCc1cccc(Br)c1C(=O)CCl
InChIInChI=1S/C9H8BrClO/c1-6-3-2-4-7(10)9(6)8(12)5-11/h2-4H,5H2,1H3
InChIKeyDVKHQZFSUIGQRK-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.18
Rot. Bonds2

About 1-(2-bromo-6-methylphenyl)-2-chloroethanone

1-(2-bromo-6-methylphenyl)-2-chloroethanone (PubChem CID 130742601) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 1-(2-bromo-6-methylphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-bromo-6-methylphenyl)-2-chloroethanone
PubChem CID130742601
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name1-(2-bromo-6-methylphenyl)-2-chloroethanone
SMILESCc1cccc(Br)c1C(=O)CCl
InChIInChI=1S/C9H8BrClO/c1-6-3-2-4-7(10)9(6)8(12)5-11/h2-4H,5H2,1H3
InChIKeyDVKHQZFSUIGQRK-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.18
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

2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-(2-bromo-3-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004926
1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004198
2-bromo-N-ethyl-N,6-dimethylbenzamide
CID 130664662
2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 171032827
1-bromo-3-methyl-2-prop-1-en-2-ylbenzene
CID 139505974
2-bromo-N',N',6-trimethylbenzohydrazide
CID 126989510
azetidin-1-yl-(2-bromo-6-methylphenyl)methanone
CID 130648617
2-bromo-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 130618692

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methylphenyl)-2-chloroethanone?
The IUPAC name of 1-(2-bromo-6-methylphenyl)-2-chloroethanone (CID 130742601) is 1-(2-bromo-6-methylphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-bromo-6-methylphenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-bromo-6-methylphenyl)-2-chloroethanone is Cc1cccc(Br)c1C(=O)CCl.
What is the InChIKey of 1-(2-bromo-6-methylphenyl)-2-chloroethanone?
The InChIKey is DVKHQZFSUIGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-6-3-2-4-7(10)9(6)8(12)5-11/h2-4H,5H2,1H3.
What are the key properties of 1-(2-bromo-6-methylphenyl)-2-chloroethanone?
1-(2-bromo-6-methylphenyl)-2-chloroethanone has a molecular weight of 247.52 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methylphenyl)-2-chloroethanone is sourced from PubChem (CID 130742601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).