ethanol;methyl 4-(chloromethyl)benzoate

C11H15ClO3 — CID 175390968

IUPACethanol;methyl 4-(chloromethyl)benzoate
SMILESCCO.COC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C9H9ClO2.C2H6O/c1-12-9(11)8-4-2-7(6-10)3-5-8;1-2-3/h2-5H,6H2,1H3;3H,2H2,1H3
InChIKeyGJVZZVOPGSIFQL-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.21
Rot. Bonds2

About ethanol;methyl 4-(chloromethyl)benzoate

ethanol;methyl 4-(chloromethyl)benzoate (PubChem CID 175390968) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethanol;methyl 4-(chloromethyl)benzoate.

Molecular Properties

Compound Nameethanol;methyl 4-(chloromethyl)benzoate
PubChem CID175390968
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Nameethanol;methyl 4-(chloromethyl)benzoate
SMILESCCO.COC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C9H9ClO2.C2H6O/c1-12-9(11)8-4-2-7(6-10)3-5-8;1-2-3/h2-5H,6H2,1H3;3H,2H2,1H3
InChIKeyGJVZZVOPGSIFQL-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598

Frequently Asked Questions

What is the IUPAC name of ethanol;methyl 4-(chloromethyl)benzoate?
The IUPAC name of ethanol;methyl 4-(chloromethyl)benzoate (CID 175390968) is ethanol;methyl 4-(chloromethyl)benzoate.
What is the SMILES notation for ethanol;methyl 4-(chloromethyl)benzoate?
The canonical SMILES for ethanol;methyl 4-(chloromethyl)benzoate is CCO.COC(=O)c1ccc(CCl)cc1.
What is the InChIKey of ethanol;methyl 4-(chloromethyl)benzoate?
The InChIKey is GJVZZVOPGSIFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2.C2H6O/c1-12-9(11)8-4-2-7(6-10)3-5-8;1-2-3/h2-5H,6H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;methyl 4-(chloromethyl)benzoate?
ethanol;methyl 4-(chloromethyl)benzoate has a molecular weight of 230.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl 4-(chloromethyl)benzoate is sourced from PubChem (CID 175390968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).