4-(2-chloroethyl)benzoate

C9H8ClO2- — CID 7019625

IUPAC4-(2-chloroethyl)benzoate
SMILESO=C([O-])c1ccc(CCCl)cc1
InChIInChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)/p-1
InChIKeyOOAPBGPLZAFZSO-UHFFFAOYSA-M
MW183.61 g/mol
LogP0.83
Rot. Bonds3

About 4-(2-chloroethyl)benzoate

4-(2-chloroethyl)benzoate (PubChem CID 7019625) has the molecular formula C9H8ClO2- and a molecular weight of 183.61 g/mol. Its IUPAC name is 4-(2-chloroethyl)benzoate.

Molecular Properties

Compound Name4-(2-chloroethyl)benzoate
PubChem CID7019625
Molecular FormulaC9H8ClO2-
Molecular Weight183.61 g/mol
Exact Mass183.02
IUPAC Name4-(2-chloroethyl)benzoate
SMILESO=C([O-])c1ccc(CCCl)cc1
InChIInChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)/p-1
InChIKeyOOAPBGPLZAFZSO-UHFFFAOYSA-M
XLogP0.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 50.83
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

4-(2-azaniumylethyl)benzoate
CID 6951257
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
CID 101297352
CID 101297352
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
barium(2+);bis(4-ethylbenzoate)
CID 101299929
sodium 4-(bromomethyl)benzoate
CID 23662147
potassium 4-(bromomethyl)benzoate
CID 102001978
potassium 4-ethylbenzoate
CID 23708087
sodium 4-decylbenzoate
CID 68743346
azanium;sodium;terephthalate
CID 18352242

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)benzoate?
The IUPAC name of 4-(2-chloroethyl)benzoate (CID 7019625) is 4-(2-chloroethyl)benzoate.
What is the SMILES notation for 4-(2-chloroethyl)benzoate?
The canonical SMILES for 4-(2-chloroethyl)benzoate is O=C([O-])c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)benzoate?
The InChIKey is OOAPBGPLZAFZSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)/p-1.
What are the key properties of 4-(2-chloroethyl)benzoate?
4-(2-chloroethyl)benzoate has a molecular weight of 183.61 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)benzoate is sourced from PubChem (CID 7019625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).