[4-(2-oxopropyl)phenyl] carbonochloridate

C10H9ClO3 — CID 115496228

IUPAC[4-(2-oxopropyl)phenyl] carbonochloridate
SMILESCC(=O)Cc1ccc(OC(=O)Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-7(12)6-8-2-4-9(5-3-8)14-10(11)13/h2-5H,6H2,1H3
InChIKeyWHWJUCFVGLXXKM-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.56
Rot. Bonds3

About [4-(2-oxopropyl)phenyl] carbonochloridate

[4-(2-oxopropyl)phenyl] carbonochloridate (PubChem CID 115496228) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is [4-(2-oxopropyl)phenyl] carbonochloridate.

Molecular Properties

Compound Name[4-(2-oxopropyl)phenyl] carbonochloridate
PubChem CID115496228
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name[4-(2-oxopropyl)phenyl] carbonochloridate
SMILESCC(=O)Cc1ccc(OC(=O)Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-7(12)6-8-2-4-9(5-3-8)14-10(11)13/h2-5H,6H2,1H3
InChIKeyWHWJUCFVGLXXKM-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)phenyl] carbonochloridate?
The IUPAC name of [4-(2-oxopropyl)phenyl] carbonochloridate (CID 115496228) is [4-(2-oxopropyl)phenyl] carbonochloridate.
What is the SMILES notation for [4-(2-oxopropyl)phenyl] carbonochloridate?
The canonical SMILES for [4-(2-oxopropyl)phenyl] carbonochloridate is CC(=O)Cc1ccc(OC(=O)Cl)cc1.
What is the InChIKey of [4-(2-oxopropyl)phenyl] carbonochloridate?
The InChIKey is WHWJUCFVGLXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-7(12)6-8-2-4-9(5-3-8)14-10(11)13/h2-5H,6H2,1H3.
What are the key properties of [4-(2-oxopropyl)phenyl] carbonochloridate?
[4-(2-oxopropyl)phenyl] carbonochloridate has a molecular weight of 212.63 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopropyl)phenyl] carbonochloridate is sourced from PubChem (CID 115496228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).