ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate

C12H14BrClO2 — CID 171013266

IUPACethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(C)c(CBr)c1
InChIInChI=1S/C12H14BrClO2/c1-3-16-12(15)6-9-4-10(7-13)8(2)11(14)5-9/h4-5H,3,6-7H2,1-2H3
InChIKeySTORVCIYPGBVJP-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate

ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate (PubChem CID 171013266) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate
PubChem CID171013266
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Nameethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(C)c(CBr)c1
InChIInChI=1S/C12H14BrClO2/c1-3-16-12(15)6-9-4-10(7-13)8(2)11(14)5-9/h4-5H,3,6-7H2,1-2H3
InChIKeySTORVCIYPGBVJP-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.65
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

ethyl 2-[5-(bromomethyl)-3-chloro-2-methylphenyl]acetate
CID 171012881
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
ethyl 2-(4-amino-3-chloro-5-methoxyphenyl)acetate
CID 121224675
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
CID 171013601
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483
ethyl 2-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate (CID 171013266) is ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate is CCOC(=O)Cc1cc(Cl)c(C)c(CBr)c1.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate?
The InChIKey is STORVCIYPGBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-16-12(15)6-9-4-10(7-13)8(2)11(14)5-9/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate?
ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate has a molecular weight of 305.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate is sourced from PubChem (CID 171013266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).