2-(4-chlorophenyl)propanal

C9H9ClO — CID 587036

IUPAC2-(4-chlorophenyl)propanal
SMILESCC(C=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3
InChIKeyQZJGYKZZJQQIEP-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.64
Rot. Bonds2

About 2-(4-chlorophenyl)propanal

2-(4-chlorophenyl)propanal (PubChem CID 587036) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)propanal.

Molecular Properties

Compound Name2-(4-chlorophenyl)propanal
PubChem CID587036
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name2-(4-chlorophenyl)propanal
SMILESCC(C=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3
InChIKeyQZJGYKZZJQQIEP-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylpropanal
CID 7146
4-Chlorobenzaldehyde
CID 7726
3-Phenylbutanal
CID 85979
2-Phenyl-4-pentenal
CID 562563
3-Methyl-2-phenylbutyraldehyde
CID 12255414
1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
CID 94617
Benzeneacetonitrile, alpha-acetyl-4-chloro-
CID 21280
1-(4-Chlorophenyl)-2-methylpropan-1-one
CID 72865
1-(p-Chlorophenyl)acetone
CID 79699
4'-Chlorovalerophenone
CID 90686
4-(4-Chlorophenyl)butan-2-one
CID 219277
1-(2-Chlorophenyl)propan-2-one
CID 229355

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)propanal?
The IUPAC name of 2-(4-chlorophenyl)propanal (CID 587036) is 2-(4-chlorophenyl)propanal.
What is the SMILES notation for 2-(4-chlorophenyl)propanal?
The canonical SMILES for 2-(4-chlorophenyl)propanal is CC(C=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)propanal?
The InChIKey is QZJGYKZZJQQIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3.
What are the key properties of 2-(4-chlorophenyl)propanal?
2-(4-chlorophenyl)propanal has a molecular weight of 168.62 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)propanal is sourced from PubChem (CID 587036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).