[4-chloro-2-(chloromethyl)phenyl] acetate

C9H8Cl2O2 — CID 13254480

IUPAC[4-chloro-2-(chloromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1CCl
InChIInChI=1S/C9H8Cl2O2/c1-6(12)13-9-3-2-8(11)4-7(9)5-10/h2-4H,5H2,1H3
InChIKeyBLEIMUAHKNBTNO-UHFFFAOYSA-N
MW219.07 g/mol
LogP3.00
Rot. Bonds2

About [4-chloro-2-(chloromethyl)phenyl] acetate

[4-chloro-2-(chloromethyl)phenyl] acetate (PubChem CID 13254480) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is [4-chloro-2-(chloromethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-(chloromethyl)phenyl] acetate
PubChem CID13254480
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Name[4-chloro-2-(chloromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1CCl
InChIInChI=1S/C9H8Cl2O2/c1-6(12)13-9-3-2-8(11)4-7(9)5-10/h2-4H,5H2,1H3
InChIKeyBLEIMUAHKNBTNO-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 53.00
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

(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(4-chloro-2-ethylphenyl) hydrogen carbonate
CID 67350098
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
2-[5-chloro-2-(chloromethyl)phenyl]acetamide
CID 90923910
(4-chlorophenyl) acetate
CID 13410
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate
CID 59845829
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(chloromethyl)phenyl] acetate?
The IUPAC name of [4-chloro-2-(chloromethyl)phenyl] acetate (CID 13254480) is [4-chloro-2-(chloromethyl)phenyl] acetate.
What is the SMILES notation for [4-chloro-2-(chloromethyl)phenyl] acetate?
The canonical SMILES for [4-chloro-2-(chloromethyl)phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1CCl.
What is the InChIKey of [4-chloro-2-(chloromethyl)phenyl] acetate?
The InChIKey is BLEIMUAHKNBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c1-6(12)13-9-3-2-8(11)4-7(9)5-10/h2-4H,5H2,1H3.
What are the key properties of [4-chloro-2-(chloromethyl)phenyl] acetate?
[4-chloro-2-(chloromethyl)phenyl] acetate has a molecular weight of 219.07 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(chloromethyl)phenyl] acetate is sourced from PubChem (CID 13254480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).