1-bromoethyl 2-phenylacetate

C10H11BrO2 — CID 22386448

IUPAC1-bromoethyl 2-phenylacetate
SMILESCC(Br)OC(=O)Cc1ccccc1
InChIInChI=1S/C10H11BrO2/c1-8(11)13-10(12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyQLDSONHYYNIMPG-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.51
Rot. Bonds3

About 1-bromoethyl 2-phenylacetate

1-bromoethyl 2-phenylacetate (PubChem CID 22386448) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-bromoethyl 2-phenylacetate.

Molecular Properties

Compound Name1-bromoethyl 2-phenylacetate
PubChem CID22386448
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-bromoethyl 2-phenylacetate
SMILESCC(Br)OC(=O)Cc1ccccc1
InChIInChI=1S/C10H11BrO2/c1-8(11)13-10(12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyQLDSONHYYNIMPG-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.51
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

1-bromopropan-2-yl 2-phenylacetate
CID 102297805
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate
CID 54393447
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 55417641
1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
1-(furan-2-yl)ethyl 2-phenylacetate
CID 14353399

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl 2-phenylacetate?
The IUPAC name of 1-bromoethyl 2-phenylacetate (CID 22386448) is 1-bromoethyl 2-phenylacetate.
What is the SMILES notation for 1-bromoethyl 2-phenylacetate?
The canonical SMILES for 1-bromoethyl 2-phenylacetate is CC(Br)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-bromoethyl 2-phenylacetate?
The InChIKey is QLDSONHYYNIMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-8(11)13-10(12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-bromoethyl 2-phenylacetate?
1-bromoethyl 2-phenylacetate has a molecular weight of 243.10 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl 2-phenylacetate is sourced from PubChem (CID 22386448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).