chloroethane;ethyl benzoate

C11H15ClO2 — CID 91175503

IUPACchloroethane;ethyl benzoate
SMILESCCCl.CCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2.C2H5Cl/c1-2-11-9(10)8-6-4-3-5-7-8;1-2-3/h3-7H,2H2,1H3;2H2,1H3
InChIKeyMPXVZTNKWRDJGG-UHFFFAOYSA-N
MW214.69 g/mol
LogP3.11
Rot. Bonds2

About chloroethane;ethyl benzoate

chloroethane;ethyl benzoate (PubChem CID 91175503) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is chloroethane;ethyl benzoate.

Molecular Properties

Compound Namechloroethane;ethyl benzoate
PubChem CID91175503
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Namechloroethane;ethyl benzoate
SMILESCCCl.CCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2.C2H5Cl/c1-2-11-9(10)8-6-4-3-5-7-8;1-2-3/h3-7H,2H2,1H3;2H2,1H3
InChIKeyMPXVZTNKWRDJGG-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.11
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

CID 158970570
CID 158970570
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl benzoate;toluene
CID 23150750
ethyl benzoate;phthalic acid
CID 159584831
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
ethyl 4-[dimethyl(phenyl)silyl]benzoate
CID 86233969
ethyl 4-phenylsulfanylbenzoate
CID 15573904

Frequently Asked Questions

What is the IUPAC name of chloroethane;ethyl benzoate?
The IUPAC name of chloroethane;ethyl benzoate (CID 91175503) is chloroethane;ethyl benzoate.
What is the SMILES notation for chloroethane;ethyl benzoate?
The canonical SMILES for chloroethane;ethyl benzoate is CCCl.CCOC(=O)c1ccccc1.
What is the InChIKey of chloroethane;ethyl benzoate?
The InChIKey is MPXVZTNKWRDJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C2H5Cl/c1-2-11-9(10)8-6-4-3-5-7-8;1-2-3/h3-7H,2H2,1H3;2H2,1H3.
What are the key properties of chloroethane;ethyl benzoate?
chloroethane;ethyl benzoate has a molecular weight of 214.69 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;ethyl benzoate is sourced from PubChem (CID 91175503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).