[(2S)-2-bromo-2-phenylethyl] formate

C9H9BrO2 — CID 134934499

IUPAC[(2S)-2-bromo-2-phenylethyl] formate
SMILESO=COC[C@@H](Br)c1ccccc1
InChIInChI=1S/C9H9BrO2/c10-9(6-12-7-11)8-4-2-1-3-5-8/h1-5,7,9H,6H2/t9-/m1/s1
InChIKeyGDEWCOKCHCANSP-SECBINFHSA-N
MW229.07 g/mol
LogP2.30
Rot. Bonds4

About [(2S)-2-bromo-2-phenylethyl] formate

[(2S)-2-bromo-2-phenylethyl] formate (PubChem CID 134934499) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is [(2S)-2-bromo-2-phenylethyl] formate.

Molecular Properties

Compound Name[(2S)-2-bromo-2-phenylethyl] formate
PubChem CID134934499
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name[(2S)-2-bromo-2-phenylethyl] formate
SMILESO=COC[C@@H](Br)c1ccccc1
InChIInChI=1S/C9H9BrO2/c10-9(6-12-7-11)8-4-2-1-3-5-8/h1-5,7,9H,6H2/t9-/m1/s1
InChIKeyGDEWCOKCHCANSP-SECBINFHSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-3-phenylpropyl) formate
CID 11206132
1-methoxyethylbenzene;methyl formate;propane
CID 161186417
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
(2-bromo-2-phenylethyl) (2E)-2-(diphenylhydrazinylidene)acetate
CID 10740944
[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate
CID 174536644
[(1R)-1-bromo-3-methoxypropyl]benzene
CID 129389905
[2-(3H-benzimidazol-5-yl)-2-phenylethyl] formate
CID 174822074
[phenyl(propoxy)methyl] formate
CID 54315137
2-(3-methoxyphenyl)propyl formate
CID 91471144
[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate
CID 174615485
[(1R)-1-phenylethyl] formate
CID 76963066
[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene
CID 174279741

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-bromo-2-phenylethyl] formate?
The IUPAC name of [(2S)-2-bromo-2-phenylethyl] formate (CID 134934499) is [(2S)-2-bromo-2-phenylethyl] formate.
What is the SMILES notation for [(2S)-2-bromo-2-phenylethyl] formate?
The canonical SMILES for [(2S)-2-bromo-2-phenylethyl] formate is O=COC[C@@H](Br)c1ccccc1.
What is the InChIKey of [(2S)-2-bromo-2-phenylethyl] formate?
The InChIKey is GDEWCOKCHCANSP-SECBINFHSA-N. The full InChI is InChI=1S/C9H9BrO2/c10-9(6-12-7-11)8-4-2-1-3-5-8/h1-5,7,9H,6H2/t9-/m1/s1.
What are the key properties of [(2S)-2-bromo-2-phenylethyl] formate?
[(2S)-2-bromo-2-phenylethyl] formate has a molecular weight of 229.07 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bromo-2-phenylethyl] formate is sourced from PubChem (CID 134934499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).