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

C10H9Br3O2 — CID 175423207

IUPAC[4-(1,2,2-tribromoethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(Br)C(Br)Br)cc1
InChIInChI=1S/C10H9Br3O2/c1-6(14)15-8-4-2-7(3-5-8)9(11)10(12)13/h2-5,9-10H,1H3
InChIKeyXPKYHXKRYUKOCU-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.16
Rot. Bonds3

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

[4-(1,2,2-tribromoethyl)phenyl] acetate (PubChem CID 175423207) has the molecular formula C10H9Br3O2 and a molecular weight of 400.89 g/mol. Its IUPAC name is [4-(1,2,2-tribromoethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,2,2-tribromoethyl)phenyl] acetate
PubChem CID175423207
Molecular FormulaC10H9Br3O2
Molecular Weight400.89 g/mol
Exact Mass397.82
IUPAC Name[4-(1,2,2-tribromoethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(Br)C(Br)Br)cc1
InChIInChI=1S/C10H9Br3O2/c1-6(14)15-8-4-2-7(3-5-8)9(11)10(12)13/h2-5,9-10H,1H3
InChIKeyXPKYHXKRYUKOCU-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
CID 22925936
[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214
[4-(1-bromo-3-phenylbutyl)phenyl] acetate
CID 153318188
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,2-tribromoethyl)phenyl] acetate?
The IUPAC name of [4-(1,2,2-tribromoethyl)phenyl] acetate (CID 175423207) is [4-(1,2,2-tribromoethyl)phenyl] acetate.
What is the SMILES notation for [4-(1,2,2-tribromoethyl)phenyl] acetate?
The canonical SMILES for [4-(1,2,2-tribromoethyl)phenyl] acetate is CC(=O)Oc1ccc(C(Br)C(Br)Br)cc1.
What is the InChIKey of [4-(1,2,2-tribromoethyl)phenyl] acetate?
The InChIKey is XPKYHXKRYUKOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3O2/c1-6(14)15-8-4-2-7(3-5-8)9(11)10(12)13/h2-5,9-10H,1H3.
What are the key properties of [4-(1,2,2-tribromoethyl)phenyl] acetate?
[4-(1,2,2-tribromoethyl)phenyl] acetate has a molecular weight of 400.89 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,2-tribromoethyl)phenyl] acetate is sourced from PubChem (CID 175423207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).