(4-carbonochloridoylphenyl) acetate

C9H7ClO3 — CID 2756254

IUPAC(4-carbonochloridoylphenyl) acetate
SMILESCC(=O)Oc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C9H7ClO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3
InChIKeyCGEOYYBCLBIBLG-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.99
Rot. Bonds2

About (4-carbonochloridoylphenyl) acetate

(4-carbonochloridoylphenyl) acetate (PubChem CID 2756254) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is (4-carbonochloridoylphenyl) acetate.

Molecular Properties

Compound Name(4-carbonochloridoylphenyl) acetate
PubChem CID2756254
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name(4-carbonochloridoylphenyl) acetate
SMILESCC(=O)Oc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C9H7ClO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3
InChIKeyCGEOYYBCLBIBLG-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-methylphenyl) acetate;zinc
CID 159589232
4-acetyloxybenzenesulfinic acid
CID 57096893
[4-(3,5-dimethylbenzoyl)phenyl] acetate
CID 24723053
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoylphenyl) acetate?
The IUPAC name of (4-carbonochloridoylphenyl) acetate (CID 2756254) is (4-carbonochloridoylphenyl) acetate.
What is the SMILES notation for (4-carbonochloridoylphenyl) acetate?
The canonical SMILES for (4-carbonochloridoylphenyl) acetate is CC(=O)Oc1ccc(C(=O)Cl)cc1.
What is the InChIKey of (4-carbonochloridoylphenyl) acetate?
The InChIKey is CGEOYYBCLBIBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3.
What are the key properties of (4-carbonochloridoylphenyl) acetate?
(4-carbonochloridoylphenyl) acetate has a molecular weight of 198.60 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoylphenyl) acetate is sourced from PubChem (CID 2756254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).