1-[3-(chloromethyl)phenyl]ethyl acetate

C11H13ClO2 — CID 140542956

IUPAC1-[3-(chloromethyl)phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1cccc(CCl)c1
InChIInChI=1S/C11H13ClO2/c1-8(14-9(2)13)11-5-3-4-10(6-11)7-12/h3-6,8H,7H2,1-2H3
InChIKeyWDJJWXSRFDRWDO-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.05
Rot. Bonds3

About 1-[3-(chloromethyl)phenyl]ethyl acetate

1-[3-(chloromethyl)phenyl]ethyl acetate (PubChem CID 140542956) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]ethyl acetate
PubChem CID140542956
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-[3-(chloromethyl)phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1cccc(CCl)c1
InChIInChI=1S/C11H13ClO2/c1-8(14-9(2)13)11-5-3-4-10(6-11)7-12/h3-6,8H,7H2,1-2H3
InChIKeyWDJJWXSRFDRWDO-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
1-(3-acetylphenyl)ethyl acetate
CID 155934907
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-(chloromethyl)-3-(difluoromethyl)benzene
CID 83854596
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456
1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
CID 162060418
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
[(1S)-1-(1-benzylpyridin-1-ium-4-yl)ethyl] acetate bromide
CID 11416414
1-(10-benzylphenothiazin-2-yl)ethyl acetate
CID 166514345
1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene
CID 124562311
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]ethyl acetate?
The IUPAC name of 1-[3-(chloromethyl)phenyl]ethyl acetate (CID 140542956) is 1-[3-(chloromethyl)phenyl]ethyl acetate.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]ethyl acetate?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]ethyl acetate is CC(=O)OC(C)c1cccc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]ethyl acetate?
The InChIKey is WDJJWXSRFDRWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(14-9(2)13)11-5-3-4-10(6-11)7-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)phenyl]ethyl acetate?
1-[3-(chloromethyl)phenyl]ethyl acetate has a molecular weight of 212.68 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]ethyl acetate is sourced from PubChem (CID 140542956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).