2,2,2-tribromoethyl 2-chlorobenzoate

C9H6Br3ClO2 — CID 134101353

IUPAC2,2,2-tribromoethyl 2-chlorobenzoate
SMILESO=C(OCC(Br)(Br)Br)c1ccccc1Cl
InChIInChI=1S/C9H6Br3ClO2/c10-9(11,12)5-15-8(14)6-3-1-2-4-7(6)13/h1-4H,5H2
InChIKeyHSNMPUMSWPKSOX-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.34
Rot. Bonds2

About 2,2,2-tribromoethyl 2-chlorobenzoate

2,2,2-tribromoethyl 2-chlorobenzoate (PubChem CID 134101353) has the molecular formula C9H6Br3ClO2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2,2,2-tribromoethyl 2-chlorobenzoate.

Molecular Properties

Compound Name2,2,2-tribromoethyl 2-chlorobenzoate
PubChem CID134101353
Molecular FormulaC9H6Br3ClO2
Molecular Weight421.31 g/mol
Exact Mass417.76
IUPAC Name2,2,2-tribromoethyl 2-chlorobenzoate
SMILESO=C(OCC(Br)(Br)Br)c1ccccc1Cl
InChIInChI=1S/C9H6Br3ClO2/c10-9(11,12)5-15-8(14)6-3-1-2-4-7(6)13/h1-4H,5H2
InChIKeyHSNMPUMSWPKSOX-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.34
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

2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
trifluorosilylmethyl 2-chlorobenzoate
CID 12603930
3-iodoprop-2-ynyl 2-chlorobenzoate
CID 54287715
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
4-oxopentyl 2-chlorobenzoate
CID 78846434
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
2-amino-1-(2-chlorophenyl)-2-methylpentan-1-one
CID 116556904

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromoethyl 2-chlorobenzoate?
The IUPAC name of 2,2,2-tribromoethyl 2-chlorobenzoate (CID 134101353) is 2,2,2-tribromoethyl 2-chlorobenzoate.
What is the SMILES notation for 2,2,2-tribromoethyl 2-chlorobenzoate?
The canonical SMILES for 2,2,2-tribromoethyl 2-chlorobenzoate is O=C(OCC(Br)(Br)Br)c1ccccc1Cl.
What is the InChIKey of 2,2,2-tribromoethyl 2-chlorobenzoate?
The InChIKey is HSNMPUMSWPKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br3ClO2/c10-9(11,12)5-15-8(14)6-3-1-2-4-7(6)13/h1-4H,5H2.
What are the key properties of 2,2,2-tribromoethyl 2-chlorobenzoate?
2,2,2-tribromoethyl 2-chlorobenzoate has a molecular weight of 421.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromoethyl 2-chlorobenzoate is sourced from PubChem (CID 134101353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).