(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid

C8H7BClFO4 — CID 164891137

IUPAC(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1cc(F)cc(B(O)O)c1Cl
InChIInChI=1S/C8H7BClFO4/c1-15-8(12)5-2-4(11)3-6(7(5)10)9(13)14/h2-3,13-14H,1H3
InChIKeyGBENQGKUORVNOW-UHFFFAOYSA-N
MW232.40 g/mol
LogP-0.05
Rot. Bonds2

About (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid

(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid (PubChem CID 164891137) has the molecular formula C8H7BClFO4 and a molecular weight of 232.40 g/mol. Its IUPAC name is (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
PubChem CID164891137
Molecular FormulaC8H7BClFO4
Molecular Weight232.40 g/mol
Exact Mass232.01
IUPAC Name(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1cc(F)cc(B(O)O)c1Cl
InChIInChI=1S/C8H7BClFO4/c1-15-8(12)5-2-4(11)3-6(7(5)10)9(13)14/h2-3,13-14H,1H3
InChIKeyGBENQGKUORVNOW-UHFFFAOYSA-N
XLogP-0.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid
CID 163201394
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
CID 154881571
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
CID 171024965
methyl 4-chloro-5,7-difluoroquinoline-3-carboxylate
CID 102614340

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid?
The IUPAC name of (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid (CID 164891137) is (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid?
The canonical SMILES for (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid is COC(=O)c1cc(F)cc(B(O)O)c1Cl.
What is the InChIKey of (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid?
The InChIKey is GBENQGKUORVNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClFO4/c1-15-8(12)5-2-4(11)3-6(7(5)10)9(13)14/h2-3,13-14H,1H3.
What are the key properties of (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid?
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid has a molecular weight of 232.40 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 164891137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).