ethyl 2-chloro-2-(3-methylphenyl)acetate

C11H13ClO2 — CID 22600133

IUPACethyl 2-chloro-2-(3-methylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cccc(C)c1
InChIInChI=1S/C11H13ClO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3
InChIKeyINXXRKDTXFOJSY-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.84
Rot. Bonds3

About ethyl 2-chloro-2-(3-methylphenyl)acetate

ethyl 2-chloro-2-(3-methylphenyl)acetate (PubChem CID 22600133) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is ethyl 2-chloro-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(3-methylphenyl)acetate
PubChem CID22600133
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Nameethyl 2-chloro-2-(3-methylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cccc(C)c1
InChIInChI=1S/C11H13ClO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3
InChIKeyINXXRKDTXFOJSY-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.84
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

ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
1-chloro-1-(3-methylphenyl)butan-2-one
CID 82161739
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
2-chloro-N-methyl-2-(3-methylphenyl)acetamide
CID 62224564
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
CID 154339039
2-amino-3-(3-methylphenyl)hexanoic acid
CID 69403442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(3-methylphenyl)acetate?
The IUPAC name of ethyl 2-chloro-2-(3-methylphenyl)acetate (CID 22600133) is ethyl 2-chloro-2-(3-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(3-methylphenyl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(3-methylphenyl)acetate is CCOC(=O)C(Cl)c1cccc(C)c1.
What is the InChIKey of ethyl 2-chloro-2-(3-methylphenyl)acetate?
The InChIKey is INXXRKDTXFOJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-(3-methylphenyl)acetate?
ethyl 2-chloro-2-(3-methylphenyl)acetate has a molecular weight of 212.68 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(3-methylphenyl)acetate is sourced from PubChem (CID 22600133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).