3-(4-chlorophenyl)propanal

C9H9ClO — CID 11535622

IUPAC3-(4-chlorophenyl)propanal
SMILESO=CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
InChIKeyUXIFTAZOVKVCBX-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.47
Rot. Bonds3

About 3-(4-chlorophenyl)propanal

3-(4-chlorophenyl)propanal (PubChem CID 11535622) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanal.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanal
PubChem CID11535622
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name3-(4-chlorophenyl)propanal
SMILESO=CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
InChIKeyUXIFTAZOVKVCBX-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.47
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

Benzenepropanal
CID 7707
4-Chlorobenzaldehyde
CID 7726
4'-Chloropropiophenone
CID 22697
Benzenepropanoyl chloride
CID 64801
1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
CID 94617
3-(4-Chlorophenyl)prop-2-enal
CID 5924929
4'-Chlorobutyrophenone
CID 70321
1-(p-Chlorophenyl)acetone
CID 79699
Cinnamaldehyde, beta,p-dichloro-
CID 5706406
4-Chloro-2-fluorobenzaldehyde
CID 2724908
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 3-(4-chlorophenyl)propanal?
The IUPAC name of 3-(4-chlorophenyl)propanal (CID 11535622) is 3-(4-chlorophenyl)propanal.
What is the SMILES notation for 3-(4-chlorophenyl)propanal?
The canonical SMILES for 3-(4-chlorophenyl)propanal is O=CCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propanal?
The InChIKey is UXIFTAZOVKVCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2.
What are the key properties of 3-(4-chlorophenyl)propanal?
3-(4-chlorophenyl)propanal has a molecular weight of 168.62 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanal is sourced from PubChem (CID 11535622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).