(2-chlorophenyl) acetate

C8H7ClO2 — CID 20620

IUPAC(2-chlorophenyl) acetate
SMILESCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C8H7ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3
InChIKeyCJPVPOYTTALCNX-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.27
Rot. Bonds1

About (2-chlorophenyl) acetate

(2-chlorophenyl) acetate (PubChem CID 20620) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is (2-chlorophenyl) acetate.

Molecular Properties

Compound Name(2-chlorophenyl) acetate
PubChem CID20620
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Name(2-chlorophenyl) acetate
SMILESCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C8H7ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3
InChIKeyCJPVPOYTTALCNX-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-D n-butyl ester
CID 7206
2,4-D-sodium
CID 23676704
2,4-D Isopropyl Ester
CID 7173
Butoxyethanol ester of 2,4-dichlorophenoxyacetic acid
CID 16002
2,4-D-Methyl
CID 1488
2-Chlorophenoxyacetic acid
CID 11969
2,4-DB-sodium
CID 23700088
2,4-D-isobutyl
CID 15580
2,4-Dichlorophenoxyacetate
CID 3388301
2,6-Dichlorophenoxyacetic acid
CID 11332
2,4-D-ethyl
CID 10780
2-Chloro-1,4-diethoxybenzene
CID 40273

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) acetate?
The IUPAC name of (2-chlorophenyl) acetate (CID 20620) is (2-chlorophenyl) acetate.
What is the SMILES notation for (2-chlorophenyl) acetate?
The canonical SMILES for (2-chlorophenyl) acetate is CC(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) acetate?
The InChIKey is CJPVPOYTTALCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3.
What are the key properties of (2-chlorophenyl) acetate?
(2-chlorophenyl) acetate has a molecular weight of 170.59 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) acetate is sourced from PubChem (CID 20620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).