2-(4-chlorophenyl)acetate

C8H6ClO2- — CID 5460378

IUPAC2-(4-chlorophenyl)acetate
SMILESO=C([O-])Cc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1
InChIKeyCDPKJZJVTHSESZ-UHFFFAOYSA-M
MW169.59 g/mol
LogP0.63
Rot. Bonds2

About 2-(4-chlorophenyl)acetate

2-(4-chlorophenyl)acetate (PubChem CID 5460378) has the molecular formula C8H6ClO2- and a molecular weight of 169.59 g/mol. Its IUPAC name is 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)acetate
PubChem CID5460378
Molecular FormulaC8H6ClO2-
Molecular Weight169.59 g/mol
Exact Mass169.01
IUPAC Name2-(4-chlorophenyl)acetate
SMILESO=C([O-])Cc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1
InChIKeyCDPKJZJVTHSESZ-UHFFFAOYSA-M
XLogP0.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.59
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-(4-chlorophenyl)acetyl iodide
CID 89264950
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
sodium 2-[4-(hydroxymethyl)phenyl]acetate
CID 139632629
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1-(4-chlorophenyl)butan-2-one
CID 39237509
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672
lithium 2-phenylacetate
CID 19205773
2-[4-(1,1-dichloroethyl)phenyl]acetate
CID 19987881

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)acetate?
The IUPAC name of 2-(4-chlorophenyl)acetate (CID 5460378) is 2-(4-chlorophenyl)acetate.
What is the SMILES notation for 2-(4-chlorophenyl)acetate?
The canonical SMILES for 2-(4-chlorophenyl)acetate is O=C([O-])Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)acetate?
The InChIKey is CDPKJZJVTHSESZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1.
What are the key properties of 2-(4-chlorophenyl)acetate?
2-(4-chlorophenyl)acetate has a molecular weight of 169.59 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 5460378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).