[4-(chloromethyl)-2-ethenylphenyl] acetate

C11H11ClO2 — CID 66808261

IUPAC[4-(chloromethyl)-2-ethenylphenyl] acetate
SMILESC=Cc1cc(CCl)ccc1OC(C)=O
InChIInChI=1S/C11H11ClO2/c1-3-10-6-9(7-12)4-5-11(10)14-8(2)13/h3-6H,1,7H2,2H3
InChIKeyLVJBDZJITRTKGW-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.99
Rot. Bonds3

About [4-(chloromethyl)-2-ethenylphenyl] acetate

[4-(chloromethyl)-2-ethenylphenyl] acetate (PubChem CID 66808261) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is [4-(chloromethyl)-2-ethenylphenyl] acetate.

Molecular Properties

Compound Name[4-(chloromethyl)-2-ethenylphenyl] acetate
PubChem CID66808261
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name[4-(chloromethyl)-2-ethenylphenyl] acetate
SMILESC=Cc1cc(CCl)ccc1OC(C)=O
InChIInChI=1S/C11H11ClO2/c1-3-10-6-9(7-12)4-5-11(10)14-8(2)13/h3-6H,1,7H2,2H3
InChIKeyLVJBDZJITRTKGW-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;(2-ethenylphenyl) acetate
CID 175577038
(4-cyano-2-ethenylphenyl) acetate
CID 10631434
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate
CID 66808309
5-(chloromethyl)-2-ethenylbenzoic acid
CID 154366657
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate
CID 131699147
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate
CID 10730185
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)-2-ethenylphenyl] acetate?
The IUPAC name of [4-(chloromethyl)-2-ethenylphenyl] acetate (CID 66808261) is [4-(chloromethyl)-2-ethenylphenyl] acetate.
What is the SMILES notation for [4-(chloromethyl)-2-ethenylphenyl] acetate?
The canonical SMILES for [4-(chloromethyl)-2-ethenylphenyl] acetate is C=Cc1cc(CCl)ccc1OC(C)=O.
What is the InChIKey of [4-(chloromethyl)-2-ethenylphenyl] acetate?
The InChIKey is LVJBDZJITRTKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-3-10-6-9(7-12)4-5-11(10)14-8(2)13/h3-6H,1,7H2,2H3.
What are the key properties of [4-(chloromethyl)-2-ethenylphenyl] acetate?
[4-(chloromethyl)-2-ethenylphenyl] acetate has a molecular weight of 210.66 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)-2-ethenylphenyl] acetate is sourced from PubChem (CID 66808261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).