1-chloroethenylbenzene;ethenyl acetate

C12H13ClO2 — CID 174886349

IUPAC1-chloroethenylbenzene;ethenyl acetate
SMILESC=C(Cl)c1ccccc1.C=COC(C)=O
InChIInChI=1S/C8H7Cl.C4H6O2/c1-7(9)8-5-3-2-4-6-8;1-3-6-4(2)5/h2-6H,1H2;3H,1H2,2H3
InChIKeyUSTZMSJZYXHIAG-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.59
Rot. Bonds2

About 1-chloroethenylbenzene;ethenyl acetate

1-chloroethenylbenzene;ethenyl acetate (PubChem CID 174886349) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-chloroethenylbenzene;ethenyl acetate.

Molecular Properties

Compound Name1-chloroethenylbenzene;ethenyl acetate
PubChem CID174886349
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-chloroethenylbenzene;ethenyl acetate
SMILESC=C(Cl)c1ccccc1.C=COC(C)=O
InChIInChI=1S/C8H7Cl.C4H6O2/c1-7(9)8-5-3-2-4-6-8;1-3-6-4(2)5/h2-6H,1H2;3H,1H2,2H3
InChIKeyUSTZMSJZYXHIAG-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

chloroethene;ethenyl acetate;phenol
CID 162207546
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
chloroethene;ethenyl acetate;styrene
CID 87524858
ethenyl acetate;2-phenylacetic acid
CID 158502406
ethenoxymethylbenzene;ethenyl acetate
CID 70503458
buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene
CID 175320174
ethenyl acetate;1-phenylethanol
CID 170349745
ethenyl acetate
CID 7904
ethenyl benzoate
CID 158178912
but-2-enedioic acid;ethenyl acetate;styrene
CID 159833587
CID 69279397
CID 69279397
ethenyl acetate;4-methoxybenzoic acid
CID 174932514

Frequently Asked Questions

What is the IUPAC name of 1-chloroethenylbenzene;ethenyl acetate?
The IUPAC name of 1-chloroethenylbenzene;ethenyl acetate (CID 174886349) is 1-chloroethenylbenzene;ethenyl acetate.
What is the SMILES notation for 1-chloroethenylbenzene;ethenyl acetate?
The canonical SMILES for 1-chloroethenylbenzene;ethenyl acetate is C=C(Cl)c1ccccc1.C=COC(C)=O.
What is the InChIKey of 1-chloroethenylbenzene;ethenyl acetate?
The InChIKey is USTZMSJZYXHIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl.C4H6O2/c1-7(9)8-5-3-2-4-6-8;1-3-6-4(2)5/h2-6H,1H2;3H,1H2,2H3.
What are the key properties of 1-chloroethenylbenzene;ethenyl acetate?
1-chloroethenylbenzene;ethenyl acetate has a molecular weight of 224.69 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethenylbenzene;ethenyl acetate is sourced from PubChem (CID 174886349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).