(2,2,2-trichloro-1-phenylethyl) acetate

C10H9Cl3O2 — CID 7007

IUPAC(2,2,2-trichloro-1-phenylethyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyJKRWZLOCPLZZEI-UHFFFAOYSA-N
MW267.54 g/mol
LogP3.66
Rot. Bonds2

About (2,2,2-trichloro-1-phenylethyl) acetate

(2,2,2-trichloro-1-phenylethyl) acetate (PubChem CID 7007) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is (2,2,2-trichloro-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2,2,2-trichloro-1-phenylethyl) acetate
PubChem CID7007
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Name(2,2,2-trichloro-1-phenylethyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyJKRWZLOCPLZZEI-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl acetate
CID 8785
Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
alpha-Methylbenzyl formate
CID 346286
O-Methylbenzyl acetate
CID 87085
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
1-Phenylpropyl butyrate
CID 61447
Acetic acid, 2-chloro-, phenylmethyl ester
CID 8786

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-phenylethyl) acetate?
The IUPAC name of (2,2,2-trichloro-1-phenylethyl) acetate (CID 7007) is (2,2,2-trichloro-1-phenylethyl) acetate.
What is the SMILES notation for (2,2,2-trichloro-1-phenylethyl) acetate?
The canonical SMILES for (2,2,2-trichloro-1-phenylethyl) acetate is CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloro-1-phenylethyl) acetate?
The InChIKey is JKRWZLOCPLZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of (2,2,2-trichloro-1-phenylethyl) acetate?
(2,2,2-trichloro-1-phenylethyl) acetate has a molecular weight of 267.54 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-phenylethyl) acetate is sourced from PubChem (CID 7007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).