phenyl 2-bromo-2-chloroacetate

C8H6BrClO2 — CID 174609883

IUPACphenyl 2-bromo-2-chloroacetate
SMILESO=C(Oc1ccccc1)C(Cl)Br
InChIInChI=1S/C8H6BrClO2/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-5,7H
InChIKeyYDKCCLGQQLVAHI-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.55
Rot. Bonds2

About phenyl 2-bromo-2-chloroacetate

phenyl 2-bromo-2-chloroacetate (PubChem CID 174609883) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is phenyl 2-bromo-2-chloroacetate.

Molecular Properties

Compound Namephenyl 2-bromo-2-chloroacetate
PubChem CID174609883
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Namephenyl 2-bromo-2-chloroacetate
SMILESO=C(Oc1ccccc1)C(Cl)Br
InChIInChI=1S/C8H6BrClO2/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-5,7H
InChIKeyYDKCCLGQQLVAHI-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.55
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'}

Analyze phenyl 2-bromo-2-chloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2,3-dichloropropanoate
CID 15055281
phenyl 2-bromo-3-methylbutanoate
CID 11832060
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
(4-chlorophenyl) 2-chloro-2-phenylacetate
CID 139902488
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl 3-bromo-2-methylpentanoate
CID 151877652
phenyl 2,6-dibromohexanoate
CID 22111697
methanamine;phenyl carbonochloridate
CID 91260916
phenyl 2-fluoro-2-phenylsulfanylacetate
CID 15882411
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl N-phenoxycarbonylcarbamate
CID 11043392

Frequently Asked Questions

What is the IUPAC name of phenyl 2-bromo-2-chloroacetate?
The IUPAC name of phenyl 2-bromo-2-chloroacetate (CID 174609883) is phenyl 2-bromo-2-chloroacetate.
What is the SMILES notation for phenyl 2-bromo-2-chloroacetate?
The canonical SMILES for phenyl 2-bromo-2-chloroacetate is O=C(Oc1ccccc1)C(Cl)Br.
What is the InChIKey of phenyl 2-bromo-2-chloroacetate?
The InChIKey is YDKCCLGQQLVAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of phenyl 2-bromo-2-chloroacetate?
phenyl 2-bromo-2-chloroacetate has a molecular weight of 249.49 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-bromo-2-chloroacetate is sourced from PubChem (CID 174609883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).