4-(2-chloroethynyl)phenol

C8H5ClO — CID 71424753

IUPAC4-(2-chloroethynyl)phenol
SMILESOc1ccc(C#CCl)cc1
InChIInChI=1S/C8H5ClO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H
InChIKeyAPFBMEPKAZHRLY-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.94
Rot. Bonds

About 4-(2-chloroethynyl)phenol

4-(2-chloroethynyl)phenol (PubChem CID 71424753) has the molecular formula C8H5ClO and a molecular weight of 152.58 g/mol. Its IUPAC name is 4-(2-chloroethynyl)phenol.

Molecular Properties

Compound Name4-(2-chloroethynyl)phenol
PubChem CID71424753
Molecular FormulaC8H5ClO
Molecular Weight152.58 g/mol
Exact Mass152.00
IUPAC Name4-(2-chloroethynyl)phenol
SMILESOc1ccc(C#CCl)cc1
InChIInChI=1S/C8H5ClO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H
InChIKeyAPFBMEPKAZHRLY-UHFFFAOYSA-N
XLogP1.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethynyl)phenol?
The IUPAC name of 4-(2-chloroethynyl)phenol (CID 71424753) is 4-(2-chloroethynyl)phenol.
What is the SMILES notation for 4-(2-chloroethynyl)phenol?
The canonical SMILES for 4-(2-chloroethynyl)phenol is Oc1ccc(C#CCl)cc1.
What is the InChIKey of 4-(2-chloroethynyl)phenol?
The InChIKey is APFBMEPKAZHRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H.
What are the key properties of 4-(2-chloroethynyl)phenol?
4-(2-chloroethynyl)phenol has a molecular weight of 152.58 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethynyl)phenol is sourced from PubChem (CID 71424753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).