2-bromoethyl 3-chlorobenzoate

C9H8BrClO2 — CID 21411127

IUPAC2-bromoethyl 3-chlorobenzoate
SMILESO=C(OCCBr)c1cccc(Cl)c1
InChIInChI=1S/C9H8BrClO2/c10-4-5-13-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5H2
InChIKeyJDQZZJVVJMUZRP-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.89
Rot. Bonds3

About 2-bromoethyl 3-chlorobenzoate

2-bromoethyl 3-chlorobenzoate (PubChem CID 21411127) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 2-bromoethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-bromoethyl 3-chlorobenzoate
PubChem CID21411127
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name2-bromoethyl 3-chlorobenzoate
SMILESO=C(OCCBr)c1cccc(Cl)c1
InChIInChI=1S/C9H8BrClO2/c10-4-5-13-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5H2
InChIKeyJDQZZJVVJMUZRP-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.89
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-bromobutyl 3-chlorobenzoate
CID 12029497
octyl 3-chlorobenzoate
CID 527808
2-propoxyethyl 3-chlorobenzoate
CID 71145499
2-bromoethyl 3-(fluoromethyl)benzoate
CID 174485566
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
3-(2,3-dimethylcyclopropyl)propyl 3-chlorobenzoate
CID 174674888
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 3-chlorobenzoate?
The IUPAC name of 2-bromoethyl 3-chlorobenzoate (CID 21411127) is 2-bromoethyl 3-chlorobenzoate.
What is the SMILES notation for 2-bromoethyl 3-chlorobenzoate?
The canonical SMILES for 2-bromoethyl 3-chlorobenzoate is O=C(OCCBr)c1cccc(Cl)c1.
What is the InChIKey of 2-bromoethyl 3-chlorobenzoate?
The InChIKey is JDQZZJVVJMUZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c10-4-5-13-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5H2.
What are the key properties of 2-bromoethyl 3-chlorobenzoate?
2-bromoethyl 3-chlorobenzoate has a molecular weight of 263.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 3-chlorobenzoate is sourced from PubChem (CID 21411127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).