chloromethylbenzene;propanoyl chloride

C10H12Cl2O — CID 160925981

IUPACchloromethylbenzene;propanoyl chloride
SMILESCCC(=O)Cl.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C3H5ClO/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2;2H2,1H3
InChIKeySSQJZGZDIKJZSR-UHFFFAOYSA-N
MW219.11 g/mol
LogP3.59
Rot. Bonds2

About chloromethylbenzene;propanoyl chloride

chloromethylbenzene;propanoyl chloride (PubChem CID 160925981) has the molecular formula C10H12Cl2O and a molecular weight of 219.11 g/mol. Its IUPAC name is chloromethylbenzene;propanoyl chloride.

Molecular Properties

Compound Namechloromethylbenzene;propanoyl chloride
PubChem CID160925981
Molecular FormulaC10H12Cl2O
Molecular Weight219.11 g/mol
Exact Mass218.03
IUPAC Namechloromethylbenzene;propanoyl chloride
SMILESCCC(=O)Cl.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C3H5ClO/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2;2H2,1H3
InChIKeySSQJZGZDIKJZSR-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 53.59
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 18435300
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benzene;propanoyl chloride;dihydrate
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Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;propanoyl chloride?
The IUPAC name of chloromethylbenzene;propanoyl chloride (CID 160925981) is chloromethylbenzene;propanoyl chloride.
What is the SMILES notation for chloromethylbenzene;propanoyl chloride?
The canonical SMILES for chloromethylbenzene;propanoyl chloride is CCC(=O)Cl.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;propanoyl chloride?
The InChIKey is SSQJZGZDIKJZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C3H5ClO/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2;2H2,1H3.
What are the key properties of chloromethylbenzene;propanoyl chloride?
chloromethylbenzene;propanoyl chloride has a molecular weight of 219.11 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;propanoyl chloride is sourced from PubChem (CID 160925981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).