methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate

C9H7BrCl2O2 — CID 171023317

IUPACmethyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(CCl)c(Br)c1
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-7(10)6(4-11)8(12)3-5/h2-3H,4H2,1H3
InChIKeyOCGIDHYGYPXAOR-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.63
Rot. Bonds2

About methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate

methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate (PubChem CID 171023317) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
PubChem CID171023317
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Namemethyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(CCl)c(Br)c1
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-7(10)6(4-11)8(12)3-5/h2-3H,4H2,1H3
InChIKeyOCGIDHYGYPXAOR-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.63
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

methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
1,5-dibromo-3-chloro-2-(chloromethyl)benzene
CID 171009724
methyl 3-bromo-4-chloro-2H-indazole-6-carboxylate
CID 24728389
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 5-bromo-4-chloro-2-oxo-1H-quinoline-7-carboxylate
CID 141490943
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate?
The IUPAC name of methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate (CID 171023317) is methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate is COC(=O)c1cc(Cl)c(CCl)c(Br)c1.
What is the InChIKey of methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate?
The InChIKey is OCGIDHYGYPXAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-7(10)6(4-11)8(12)3-5/h2-3H,4H2,1H3.
What are the key properties of methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate?
methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate has a molecular weight of 297.96 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate is sourced from PubChem (CID 171023317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).