methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate

C9H7BrCl2O2 — CID 171024307

IUPACmethyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)cc(Br)c1CCl
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)6-2-5(12)3-8(10)7(6)4-11/h2-3H,4H2,1H3
InChIKeyAPZHPMXBJUWZRJ-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.63
Rot. Bonds2

About methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate

methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate (PubChem CID 171024307) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
PubChem CID171024307
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Namemethyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)cc(Br)c1CCl
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)6-2-5(12)3-8(10)7(6)4-11/h2-3H,4H2,1H3
InChIKeyAPZHPMXBJUWZRJ-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-2,5-dichlorobenzoate
CID 57362641
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622
methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
CID 171023317
methyl 3-amino-5-chloro-2-ethylbenzoate
CID 86672668
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
methyl 8-bromo-3-chloronaphthalene-1-carboxylate
CID 154726007
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
CID 172624720
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate?
The IUPAC name of methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate (CID 171024307) is methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate is COC(=O)c1cc(Cl)cc(Br)c1CCl.
What is the InChIKey of methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate?
The InChIKey is APZHPMXBJUWZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c1-14-9(13)6-2-5(12)3-8(10)7(6)4-11/h2-3H,4H2,1H3.
What are the key properties of methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate?
methyl 3-bromo-5-chloro-2-(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-2-(chloromethyl)benzoate is sourced from PubChem (CID 171024307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).