phenol;propanoyl chloride

C9H11ClO2 — CID 174946561

IUPACphenol;propanoyl chloride
SMILESCCC(=O)Cl.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H5ClO/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5,7H;2H2,1H3
InChIKeyIMXZBYSNCNGKMD-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.55
Rot. Bonds1

About phenol;propanoyl chloride

phenol;propanoyl chloride (PubChem CID 174946561) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is phenol;propanoyl chloride.

Molecular Properties

Compound Namephenol;propanoyl chloride
PubChem CID174946561
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Namephenol;propanoyl chloride
SMILESCCC(=O)Cl.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H5ClO/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5,7H;2H2,1H3
InChIKeyIMXZBYSNCNGKMD-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenol;propanoyl chloride 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

carbonochloridic acid;phenol
CID 87237620
zinc;phenol;propanoate
CID 174753936
fluorobenzene;propanoyl chloride
CID 161139565
benzene;phenol;propane
CID 157176896
benzene;propanoyl chloride;dihydrate
CID 174835832
benzene;hypochlorous acid;phenol
CID 174898371
chloromethylbenzene;propanoyl chloride
CID 160925981
acetic acid;phenol
CID 70537927
methanol;phenol;propane
CID 91268562
azane;hypochlorous acid;phenol
CID 159093398
2-methylidenebutanoic acid;phenol;hydrate
CID 158804771
ethane;ethanol;phenol
CID 90945596

Frequently Asked Questions

What is the IUPAC name of phenol;propanoyl chloride?
The IUPAC name of phenol;propanoyl chloride (CID 174946561) is phenol;propanoyl chloride.
What is the SMILES notation for phenol;propanoyl chloride?
The canonical SMILES for phenol;propanoyl chloride is CCC(=O)Cl.Oc1ccccc1.
What is the InChIKey of phenol;propanoyl chloride?
The InChIKey is IMXZBYSNCNGKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H5ClO/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5,7H;2H2,1H3.
What are the key properties of phenol;propanoyl chloride?
phenol;propanoyl chloride has a molecular weight of 186.64 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;propanoyl chloride is sourced from PubChem (CID 174946561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).