2-phenylethyl 2-chloroacetate

C10H11ClO2 — CID 24062

IUPAC2-phenylethyl 2-chloroacetate
SMILESO=C(CCl)OCCc1ccccc1
InChIInChI=1S/C10H11ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyMVUXHXZFGGRGNC-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.01
Rot. Bonds4

About 2-phenylethyl 2-chloroacetate

2-phenylethyl 2-chloroacetate (PubChem CID 24062) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-phenylethyl 2-chloroacetate.

Molecular Properties

Compound Name2-phenylethyl 2-chloroacetate
PubChem CID24062
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name2-phenylethyl 2-chloroacetate
SMILESO=C(CCl)OCCc1ccccc1
InChIInChI=1S/C10H11ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyMVUXHXZFGGRGNC-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.01
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

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenylethyl 2-methylbutyrate
CID 520148
Phenethyl isobutyrate
CID 7655
2-Phenylethyl formate
CID 7711
Phenylethyl isovalerate
CID 8792
3-Phenylpropyl acetate
CID 31226
Phenethyl valerate
CID 81964
3-Phenylpropyl propanoate
CID 61052
Acetic acid, 2-chloro-, phenylmethyl ester
CID 8786
Benzeneethanol, beta-methyl-, 1-acetate
CID 25239

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-chloroacetate?
The IUPAC name of 2-phenylethyl 2-chloroacetate (CID 24062) is 2-phenylethyl 2-chloroacetate.
What is the SMILES notation for 2-phenylethyl 2-chloroacetate?
The canonical SMILES for 2-phenylethyl 2-chloroacetate is O=C(CCl)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-chloroacetate?
The InChIKey is MVUXHXZFGGRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-phenylethyl 2-chloroacetate?
2-phenylethyl 2-chloroacetate has a molecular weight of 198.65 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-chloroacetate is sourced from PubChem (CID 24062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).