acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate

C16H14Cl4O4 — CID 161432438

IUPACacetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
SMILESCC(=O)Cl.O=C(Oc1ccccc1)C(Cl)(Cl)Cl.Oc1ccccc1
InChIInChI=1S/C8H5Cl3O2.C6H6O.C2H3ClO/c9-8(10,11)7(12)13-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-2(3)4/h1-5H;1-5,7H;1H3
InChIKeyVYEWFAGIZYKIQY-UHFFFAOYSA-N
MW412.10 g/mol
LogP5.13
Rot. Bonds1

About acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate

acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate (PubChem CID 161432438) has the molecular formula C16H14Cl4O4 and a molecular weight of 412.10 g/mol. Its IUPAC name is acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Nameacetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
PubChem CID161432438
Molecular FormulaC16H14Cl4O4
Molecular Weight412.10 g/mol
Exact Mass409.96
IUPAC Nameacetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
SMILESCC(=O)Cl.O=C(Oc1ccccc1)C(Cl)(Cl)Cl.Oc1ccccc1
InChIInChI=1S/C8H5Cl3O2.C6H6O.C2H3ClO/c9-8(10,11)7(12)13-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-2(3)4/h1-5H;1-5,7H;1H3
InChIKeyVYEWFAGIZYKIQY-UHFFFAOYSA-N
XLogP5.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.10
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 2,2,2-trichloroacetate
CID 67873117
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenol;phenyl hydrogen carbonate
CID 23470013
4-(2,2,2-trichloroacetyl)oxybenzoic acid
CID 89263837
acetyl chloride;4-phenylphenol
CID 174878083
acetic acid;phenol
CID 70537927
carbonochloridic acid;phenol
CID 87237620
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
phenyl 2-amino-2-methylpropanoate
CID 22002021
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate?
The IUPAC name of acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate (CID 161432438) is acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate.
What is the SMILES notation for acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate?
The canonical SMILES for acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate is CC(=O)Cl.O=C(Oc1ccccc1)C(Cl)(Cl)Cl.Oc1ccccc1.
What is the InChIKey of acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate?
The InChIKey is VYEWFAGIZYKIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2.C6H6O.C2H3ClO/c9-8(10,11)7(12)13-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-2(3)4/h1-5H;1-5,7H;1H3.
What are the key properties of acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate?
acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate has a molecular weight of 412.10 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate is sourced from PubChem (CID 161432438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).