2-chloroethyl 3-chloro-2-fluorobenzoate

C9H7Cl2FO2 — CID 91722747

IUPAC2-chloroethyl 3-chloro-2-fluorobenzoate
SMILESO=C(OCCCl)c1cccc(Cl)c1F
InChIInChI=1S/C9H7Cl2FO2/c10-4-5-14-9(13)6-2-1-3-7(11)8(6)12/h1-3H,4-5H2
InChIKeyRPWPFBWQFNRFTK-UHFFFAOYSA-N
MW237.06 g/mol
LogP2.87
Rot. Bonds3

About 2-chloroethyl 3-chloro-2-fluorobenzoate

2-chloroethyl 3-chloro-2-fluorobenzoate (PubChem CID 91722747) has the molecular formula C9H7Cl2FO2 and a molecular weight of 237.06 g/mol. Its IUPAC name is 2-chloroethyl 3-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name2-chloroethyl 3-chloro-2-fluorobenzoate
PubChem CID91722747
Molecular FormulaC9H7Cl2FO2
Molecular Weight237.06 g/mol
Exact Mass235.98
IUPAC Name2-chloroethyl 3-chloro-2-fluorobenzoate
SMILESO=C(OCCCl)c1cccc(Cl)c1F
InChIInChI=1S/C9H7Cl2FO2/c10-4-5-14-9(13)6-2-1-3-7(11)8(6)12/h1-3H,4-5H2
InChIKeyRPWPFBWQFNRFTK-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 3-chloro-2-fluorobenzoate?
The IUPAC name of 2-chloroethyl 3-chloro-2-fluorobenzoate (CID 91722747) is 2-chloroethyl 3-chloro-2-fluorobenzoate.
What is the SMILES notation for 2-chloroethyl 3-chloro-2-fluorobenzoate?
The canonical SMILES for 2-chloroethyl 3-chloro-2-fluorobenzoate is O=C(OCCCl)c1cccc(Cl)c1F.
What is the InChIKey of 2-chloroethyl 3-chloro-2-fluorobenzoate?
The InChIKey is RPWPFBWQFNRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO2/c10-4-5-14-9(13)6-2-1-3-7(11)8(6)12/h1-3H,4-5H2.
What are the key properties of 2-chloroethyl 3-chloro-2-fluorobenzoate?
2-chloroethyl 3-chloro-2-fluorobenzoate has a molecular weight of 237.06 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 3-chloro-2-fluorobenzoate is sourced from PubChem (CID 91722747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).