(4-methylphenyl)methyl 2-chloroacetate

C10H11ClO2 — CID 11275652

IUPAC(4-methylphenyl)methyl 2-chloroacetate
SMILESCc1ccc(COC(=O)CCl)cc1
InChIInChI=1S/C10H11ClO2/c1-8-2-4-9(5-3-8)7-13-10(12)6-11/h2-5H,6-7H2,1H3
InChIKeySAIZBMOOLHDUFY-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.28
Rot. Bonds3

About (4-methylphenyl)methyl 2-chloroacetate

(4-methylphenyl)methyl 2-chloroacetate (PubChem CID 11275652) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-chloroacetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-chloroacetate
PubChem CID11275652
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(4-methylphenyl)methyl 2-chloroacetate
SMILESCc1ccc(COC(=O)CCl)cc1
InChIInChI=1S/C10H11ClO2/c1-8-2-4-9(5-3-8)7-13-10(12)6-11/h2-5H,6-7H2,1H3
InChIKeySAIZBMOOLHDUFY-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.28
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 2-chloroacetate
CID 8786
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
CID 146503139
iodo (4-methylphenyl)methyl carbonate
CID 170151158
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
(4-methylphenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321197
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
(4-methylphenyl)methyl ethylsulfanylformate
CID 22961917

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-chloroacetate?
The IUPAC name of (4-methylphenyl)methyl 2-chloroacetate (CID 11275652) is (4-methylphenyl)methyl 2-chloroacetate.
What is the SMILES notation for (4-methylphenyl)methyl 2-chloroacetate?
The canonical SMILES for (4-methylphenyl)methyl 2-chloroacetate is Cc1ccc(COC(=O)CCl)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-chloroacetate?
The InChIKey is SAIZBMOOLHDUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-8-2-4-9(5-3-8)7-13-10(12)6-11/h2-5H,6-7H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2-chloroacetate?
(4-methylphenyl)methyl 2-chloroacetate has a molecular weight of 198.65 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-chloroacetate is sourced from PubChem (CID 11275652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).