acetyl chloride;1,2-dichloroethane

C4H7Cl3O — CID 159411616

IUPACacetyl chloride;1,2-dichloroethane
SMILESCC(=O)Cl.ClCCCl
InChIInChI=1S/C2H4Cl2.C2H3ClO/c3-1-2-4;1-2(3)4/h1-2H2;1H3
InChIKeyLOQLIGWYJNUOKL-UHFFFAOYSA-N
MW177.46 g/mol
LogP2.24
Rot. Bonds1

About acetyl chloride;1,2-dichloroethane

acetyl chloride;1,2-dichloroethane (PubChem CID 159411616) has the molecular formula C4H7Cl3O and a molecular weight of 177.46 g/mol. Its IUPAC name is acetyl chloride;1,2-dichloroethane.

Molecular Properties

Compound Nameacetyl chloride;1,2-dichloroethane
PubChem CID159411616
Molecular FormulaC4H7Cl3O
Molecular Weight177.46 g/mol
Exact Mass175.96
IUPAC Nameacetyl chloride;1,2-dichloroethane
SMILESCC(=O)Cl.ClCCCl
InChIInChI=1S/C2H4Cl2.C2H3ClO/c3-1-2-4;1-2(3)4/h1-2H2;1H3
InChIKeyLOQLIGWYJNUOKL-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.46
LogP ≤ 52.24
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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Related Compounds

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CID 161071038
1,2-dichloroethane;propan-1-ol;propan-2-one
CID 88821608
acetyl chloride;hydron;methane;propane
CID 158586991
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carbonyl dichloride;propan-2-one
CID 161102507
acetic acid;1-chloropropane;hydrate
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CID 88646573
acetic acid;(dichloromethane);methanol
CID 173388034
2-chloroacetyl chloride;ethane
CID 144520290
acetyl chloride;1H-pyrrole
CID 88545502

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;1,2-dichloroethane?
The IUPAC name of acetyl chloride;1,2-dichloroethane (CID 159411616) is acetyl chloride;1,2-dichloroethane.
What is the SMILES notation for acetyl chloride;1,2-dichloroethane?
The canonical SMILES for acetyl chloride;1,2-dichloroethane is CC(=O)Cl.ClCCCl.
What is the InChIKey of acetyl chloride;1,2-dichloroethane?
The InChIKey is LOQLIGWYJNUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl2.C2H3ClO/c3-1-2-4;1-2(3)4/h1-2H2;1H3.
What are the key properties of acetyl chloride;1,2-dichloroethane?
acetyl chloride;1,2-dichloroethane has a molecular weight of 177.46 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;1,2-dichloroethane is sourced from PubChem (CID 159411616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).