chloro 3-ethylbenzoate

C9H9ClO2 — CID 142246460

IUPACchloro 3-ethylbenzoate
SMILESCCc1cccc(C(=O)OCl)c1
InChIInChI=1S/C9H9ClO2/c1-2-7-4-3-5-8(6-7)9(11)12-10/h3-6H,2H2,1H3
InChIKeyFGTOBGIVMYBGSA-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.56
Rot. Bonds2

About chloro 3-ethylbenzoate

chloro 3-ethylbenzoate (PubChem CID 142246460) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is chloro 3-ethylbenzoate.

Molecular Properties

Compound Namechloro 3-ethylbenzoate
PubChem CID142246460
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Namechloro 3-ethylbenzoate
SMILESCCc1cccc(C(=O)OCl)c1
InChIInChI=1S/C9H9ClO2/c1-2-7-4-3-5-8(6-7)9(11)12-10/h3-6H,2H2,1H3
InChIKeyFGTOBGIVMYBGSA-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sulfanyl 3-ethylbenzoate
CID 89208053
3-ethylbenzoic acid;propane
CID 177324794
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
3-ethyl-N-methylbenzamide
CID 59115297
(3,5-dichlorophenyl)-(3-ethylphenyl)methanone
CID 115788788
2-dimethylphosphoryloxy-1-(3-ethylphenyl)ethanone
CID 174508962
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
N-[amino-(3-ethylphenyl)methylidene]acetamide
CID 91027173
2-bromo-1-(3-ethylphenyl)-2-hydroxyethanone
CID 21460946
2-amino-1-(3-ethylphenyl)propan-1-one
CID 57124216
N,3-diethyl-N-methylbenzamide
CID 89250993

Frequently Asked Questions

What is the IUPAC name of chloro 3-ethylbenzoate?
The IUPAC name of chloro 3-ethylbenzoate (CID 142246460) is chloro 3-ethylbenzoate.
What is the SMILES notation for chloro 3-ethylbenzoate?
The canonical SMILES for chloro 3-ethylbenzoate is CCc1cccc(C(=O)OCl)c1.
What is the InChIKey of chloro 3-ethylbenzoate?
The InChIKey is FGTOBGIVMYBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-2-7-4-3-5-8(6-7)9(11)12-10/h3-6H,2H2,1H3.
What are the key properties of chloro 3-ethylbenzoate?
chloro 3-ethylbenzoate has a molecular weight of 184.62 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-ethylbenzoate is sourced from PubChem (CID 142246460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).