1-(4-chlorophenyl)butan-2-one

C10H11ClO — CID 39237509

IUPAC1-(4-chlorophenyl)butan-2-one
SMILESCCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
InChIKeyMIRNHGCBMVDSEI-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.86
Rot. Bonds3

About 1-(4-chlorophenyl)butan-2-one

1-(4-chlorophenyl)butan-2-one (PubChem CID 39237509) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)butan-2-one
PubChem CID39237509
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name1-(4-chlorophenyl)butan-2-one
SMILESCCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
InChIKeyMIRNHGCBMVDSEI-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-chlorophenyl)-4-methylidenehexan-2-one
CID 66044563
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1-[4-(4-ethylphenyl)phenyl]butan-2-one
CID 142075756
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672
1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565670
1-(4-chlorophenyl)-4-(diethylamino)butan-2-one
CID 79077394
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]propanamide
CID 108574115
2-(4-chlorophenyl)acetate
CID 5460378
1-(4-chlorophenyl)-5-ethoxypentan-2-one
CID 105078038
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)butan-2-one?
The IUPAC name of 1-(4-chlorophenyl)butan-2-one (CID 39237509) is 1-(4-chlorophenyl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)butan-2-one is CCC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)butan-2-one?
The InChIKey is MIRNHGCBMVDSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)butan-2-one?
1-(4-chlorophenyl)butan-2-one has a molecular weight of 182.65 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)butan-2-one is sourced from PubChem (CID 39237509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).