2-benzoyloxy-2-chloroacetic acid

C9H7ClO4 — CID 173354746

IUPAC2-benzoyloxy-2-chloroacetic acid
SMILESO=C(OC(Cl)C(=O)O)c1ccccc1
InChIInChI=1S/C9H7ClO4/c10-7(8(11)12)14-9(13)6-4-2-1-3-5-6/h1-5,7H,(H,11,12)
InChIKeyPXGBIENBPCRAAE-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.49
Rot. Bonds3

About 2-benzoyloxy-2-chloroacetic acid

2-benzoyloxy-2-chloroacetic acid (PubChem CID 173354746) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 2-benzoyloxy-2-chloroacetic acid.

Molecular Properties

Compound Name2-benzoyloxy-2-chloroacetic acid
PubChem CID173354746
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name2-benzoyloxy-2-chloroacetic acid
SMILESO=C(OC(Cl)C(=O)O)c1ccccc1
InChIInChI=1S/C9H7ClO4/c10-7(8(11)12)14-9(13)6-4-2-1-3-5-6/h1-5,7H,(H,11,12)
InChIKeyPXGBIENBPCRAAE-UHFFFAOYSA-N
XLogP1.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,2-trichloroethyl benzoate
CID 67853900
[chloro(cyano)methyl] benzoate
CID 152540705
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[hydroxy(phenyl)methyl] benzoate
CID 22715526
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-2-chloroacetic acid?
The IUPAC name of 2-benzoyloxy-2-chloroacetic acid (CID 173354746) is 2-benzoyloxy-2-chloroacetic acid.
What is the SMILES notation for 2-benzoyloxy-2-chloroacetic acid?
The canonical SMILES for 2-benzoyloxy-2-chloroacetic acid is O=C(OC(Cl)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-2-chloroacetic acid?
The InChIKey is PXGBIENBPCRAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c10-7(8(11)12)14-9(13)6-4-2-1-3-5-6/h1-5,7H,(H,11,12).
What are the key properties of 2-benzoyloxy-2-chloroacetic acid?
2-benzoyloxy-2-chloroacetic acid has a molecular weight of 214.60 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-2-chloroacetic acid is sourced from PubChem (CID 173354746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).