2-phenyl-5-(trichloromethyl)benzoyl chloride

C14H8Cl4O — CID 87738729

IUPAC2-phenyl-5-(trichloromethyl)benzoyl chloride
SMILESO=C(Cl)c1cc(C(Cl)(Cl)Cl)ccc1-c1ccccc1
InChIInChI=1S/C14H8Cl4O/c15-13(19)12-8-10(14(16,17)18)6-7-11(12)9-4-2-1-3-5-9/h1-8H
InChIKeyKATDBSTVQHBNEH-UHFFFAOYSA-N
MW334.03 g/mol
LogP5.56
Rot. Bonds2

About 2-phenyl-5-(trichloromethyl)benzoyl chloride

2-phenyl-5-(trichloromethyl)benzoyl chloride (PubChem CID 87738729) has the molecular formula C14H8Cl4O and a molecular weight of 334.03 g/mol. Its IUPAC name is 2-phenyl-5-(trichloromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-phenyl-5-(trichloromethyl)benzoyl chloride
PubChem CID87738729
Molecular FormulaC14H8Cl4O
Molecular Weight334.03 g/mol
Exact Mass331.93
IUPAC Name2-phenyl-5-(trichloromethyl)benzoyl chloride
SMILESO=C(Cl)c1cc(C(Cl)(Cl)Cl)ccc1-c1ccccc1
InChIInChI=1S/C14H8Cl4O/c15-13(19)12-8-10(14(16,17)18)6-7-11(12)9-4-2-1-3-5-9/h1-8H
InChIKeyKATDBSTVQHBNEH-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.03
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trichloromethyl)benzoyl chloride?
The IUPAC name of 2-phenyl-5-(trichloromethyl)benzoyl chloride (CID 87738729) is 2-phenyl-5-(trichloromethyl)benzoyl chloride.
What is the SMILES notation for 2-phenyl-5-(trichloromethyl)benzoyl chloride?
The canonical SMILES for 2-phenyl-5-(trichloromethyl)benzoyl chloride is O=C(Cl)c1cc(C(Cl)(Cl)Cl)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(trichloromethyl)benzoyl chloride?
The InChIKey is KATDBSTVQHBNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4O/c15-13(19)12-8-10(14(16,17)18)6-7-11(12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-phenyl-5-(trichloromethyl)benzoyl chloride?
2-phenyl-5-(trichloromethyl)benzoyl chloride has a molecular weight of 334.03 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trichloromethyl)benzoyl chloride is sourced from PubChem (CID 87738729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).