[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid

C13H10BCl3O3 — CID 63457088

IUPAC[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H10BCl3O3/c15-10-5-12(17)13(6-11(10)16)20-7-8-3-1-2-4-9(8)14(18)19/h1-6,18-19H,7H2
InChIKeyRLNHOMSWSRWUSK-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.91
Rot. Bonds4

About [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid

[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid (PubChem CID 63457088) has the molecular formula C13H10BCl3O3 and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid
PubChem CID63457088
Molecular FormulaC13H10BCl3O3
Molecular Weight331.39 g/mol
Exact Mass329.98
IUPAC Name[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H10BCl3O3/c15-10-5-12(17)13(6-11(10)16)20-7-8-3-1-2-4-9(8)14(18)19/h1-6,18-19H,7H2
InChIKeyRLNHOMSWSRWUSK-UHFFFAOYSA-N
XLogP2.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
CID 63457430
[2-[(2-fluorophenyl)methoxy]phenyl]boronic acid
CID 43327857
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
(2,4-dichloro-5-phenylmethoxyphenyl)methanol
CID 57425039
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 55104289
2,5-dichloro-4-[(2-chlorophenyl)methoxy]benzenesulfonamide
CID 43342568
[2,4-dichloro-5-(2-methoxyethoxy)phenyl]boronic acid
CID 53216451
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid (CID 63457088) is [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid is OB(O)c1ccccc1COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid?
The InChIKey is RLNHOMSWSRWUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BCl3O3/c15-10-5-12(17)13(6-11(10)16)20-7-8-3-1-2-4-9(8)14(18)19/h1-6,18-19H,7H2.
What are the key properties of [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid?
[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid has a molecular weight of 331.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 63457088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).