2-[4-(1,1-dichloroethyl)phenyl]acetate

C10H9Cl2O2- — CID 19987881

IUPAC2-[4-(1,1-dichloroethyl)phenyl]acetate
SMILESCC(Cl)(Cl)c1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C10H10Cl2O2/c1-10(11,12)8-4-2-7(3-5-8)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeyROGJHPYMNREYKD-UHFFFAOYSA-M
MW232.09 g/mol
LogP1.63
Rot. Bonds3

About 2-[4-(1,1-dichloroethyl)phenyl]acetate

2-[4-(1,1-dichloroethyl)phenyl]acetate (PubChem CID 19987881) has the molecular formula C10H9Cl2O2- and a molecular weight of 232.09 g/mol. Its IUPAC name is 2-[4-(1,1-dichloroethyl)phenyl]acetate.

Molecular Properties

Compound Name2-[4-(1,1-dichloroethyl)phenyl]acetate
PubChem CID19987881
Molecular FormulaC10H9Cl2O2-
Molecular Weight232.09 g/mol
Exact Mass231.00
IUPAC Name2-[4-(1,1-dichloroethyl)phenyl]acetate
SMILESCC(Cl)(Cl)c1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C10H10Cl2O2/c1-10(11,12)8-4-2-7(3-5-8)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeyROGJHPYMNREYKD-UHFFFAOYSA-M
XLogP1.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.09
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)acetate
CID 5460378
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
lithium 2-phenylacetate
CID 19205773
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
(3S)-3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 7300065
2-(4-tert-butylphenyl)-N-methylacetamide;molecular hydrogen
CID 176700295
1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]propan-2-one
CID 117114960
2-[4-(3-chloropropanoyl)phenyl]acetate
CID 18790618
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dichloroethyl)phenyl]acetate?
The IUPAC name of 2-[4-(1,1-dichloroethyl)phenyl]acetate (CID 19987881) is 2-[4-(1,1-dichloroethyl)phenyl]acetate.
What is the SMILES notation for 2-[4-(1,1-dichloroethyl)phenyl]acetate?
The canonical SMILES for 2-[4-(1,1-dichloroethyl)phenyl]acetate is CC(Cl)(Cl)c1ccc(CC(=O)[O-])cc1.
What is the InChIKey of 2-[4-(1,1-dichloroethyl)phenyl]acetate?
The InChIKey is ROGJHPYMNREYKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10Cl2O2/c1-10(11,12)8-4-2-7(3-5-8)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[4-(1,1-dichloroethyl)phenyl]acetate?
2-[4-(1,1-dichloroethyl)phenyl]acetate has a molecular weight of 232.09 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dichloroethyl)phenyl]acetate is sourced from PubChem (CID 19987881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).