4-(2-phenylethynyl)benzoyl chloride

C15H9ClO — CID 11413793

IUPAC4-(2-phenylethynyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H9ClO/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKeyNKCNPEOJYAQBMD-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.47
Rot. Bonds1

About 4-(2-phenylethynyl)benzoyl chloride

4-(2-phenylethynyl)benzoyl chloride (PubChem CID 11413793) has the molecular formula C15H9ClO and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-(2-phenylethynyl)benzoyl chloride.

Molecular Properties

Compound Name4-(2-phenylethynyl)benzoyl chloride
PubChem CID11413793
Molecular FormulaC15H9ClO
Molecular Weight240.69 g/mol
Exact Mass240.03
IUPAC Name4-(2-phenylethynyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H9ClO/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKeyNKCNPEOJYAQBMD-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethynyl)benzoyl chloride;hydrochloride
CID 141166911
4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride
CID 14793293
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
4-(2-phenylethynyl)benzoate
CID 7176510
4-(2-phenylethynyl)benzamide
CID 23130608
benzoyl chloride;selane
CID 174449470
benzoyl chloride;hydrazine
CID 19933227
CID 19021053
CID 19021053
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
benzoyl chloride;chromium;formaldehyde
CID 173282114
benzoic acid;benzoyl chloride
CID 87427055
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)benzoyl chloride?
The IUPAC name of 4-(2-phenylethynyl)benzoyl chloride (CID 11413793) is 4-(2-phenylethynyl)benzoyl chloride.
What is the SMILES notation for 4-(2-phenylethynyl)benzoyl chloride?
The canonical SMILES for 4-(2-phenylethynyl)benzoyl chloride is O=C(Cl)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethynyl)benzoyl chloride?
The InChIKey is NKCNPEOJYAQBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H.
What are the key properties of 4-(2-phenylethynyl)benzoyl chloride?
4-(2-phenylethynyl)benzoyl chloride has a molecular weight of 240.69 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)benzoyl chloride is sourced from PubChem (CID 11413793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).