ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate

C12H14BrClO2 — CID 171013601

IUPACethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cc(Cl)cc1CBr
InChIInChI=1S/C12H14BrClO2/c1-3-16-12(15)6-11-8(2)4-10(14)5-9(11)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyFEFZOHQDOZDMIU-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate

ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate (PubChem CID 171013601) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
PubChem CID171013601
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Nameethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cc(Cl)cc1CBr
InChIInChI=1S/C12H14BrClO2/c1-3-16-12(15)6-11-8(2)4-10(14)5-9(11)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyFEFZOHQDOZDMIU-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-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
CID 171006790
ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
CID 134652770
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
ethyl 2-(5-chloro-2-fluoro-3-methylphenyl)acetate
CID 171028434
ethyl 2-(3-chloro-2,4,6-trimethylphenyl)acetate
CID 82551011
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 2-(4-amino-2-chloro-6-methylphenyl)acetate
CID 171021330
ethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033815
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 2-(2,6-dichloro-4-formylphenyl)acetate
CID 171006294
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate (CID 171013601) is ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cc(Cl)cc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate?
The InChIKey is FEFZOHQDOZDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-16-12(15)6-11-8(2)4-10(14)5-9(11)7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate?
ethyl 2-[2-(bromomethyl)-4-chloro-6-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-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate is sourced from PubChem (CID 171013601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).