(4-chloro-2-methylphenoxy)-phenylborinic acid

C13H12BClO2 — CID 68514076

IUPAC(4-chloro-2-methylphenoxy)-phenylborinic acid
SMILESCc1cc(Cl)ccc1OB(O)c1ccccc1
InChIInChI=1S/C13H12BClO2/c1-10-9-12(15)7-8-13(10)17-14(16)11-5-3-2-4-6-11/h2-9,16H,1H3
InChIKeyXANIYIZIOZDJCQ-UHFFFAOYSA-N
MW246.50 g/mol
LogP2.41
Rot. Bonds3

About (4-chloro-2-methylphenoxy)-phenylborinic acid

(4-chloro-2-methylphenoxy)-phenylborinic acid (PubChem CID 68514076) has the molecular formula C13H12BClO2 and a molecular weight of 246.50 g/mol. Its IUPAC name is (4-chloro-2-methylphenoxy)-phenylborinic acid.

Molecular Properties

Compound Name(4-chloro-2-methylphenoxy)-phenylborinic acid
PubChem CID68514076
Molecular FormulaC13H12BClO2
Molecular Weight246.50 g/mol
Exact Mass246.06
IUPAC Name(4-chloro-2-methylphenoxy)-phenylborinic acid
SMILESCc1cc(Cl)ccc1OB(O)c1ccccc1
InChIInChI=1S/C13H12BClO2/c1-10-9-12(15)7-8-13(10)17-14(16)11-5-3-2-4-6-11/h2-9,16H,1H3
InChIKeyXANIYIZIOZDJCQ-UHFFFAOYSA-N
XLogP2.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-1-(2-methylphenoxy)benzene
CID 62706685
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
CID 162166860
2-(4-chloro-2-methylphenoxy)benzaldehyde
CID 30054969
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
CID 174422255
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 43038692
2-(4-chloro-2-methylphenoxy)benzonitrile
CID 29271397
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenoxy)-phenylborinic acid?
The IUPAC name of (4-chloro-2-methylphenoxy)-phenylborinic acid (CID 68514076) is (4-chloro-2-methylphenoxy)-phenylborinic acid.
What is the SMILES notation for (4-chloro-2-methylphenoxy)-phenylborinic acid?
The canonical SMILES for (4-chloro-2-methylphenoxy)-phenylborinic acid is Cc1cc(Cl)ccc1OB(O)c1ccccc1.
What is the InChIKey of (4-chloro-2-methylphenoxy)-phenylborinic acid?
The InChIKey is XANIYIZIOZDJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BClO2/c1-10-9-12(15)7-8-13(10)17-14(16)11-5-3-2-4-6-11/h2-9,16H,1H3.
What are the key properties of (4-chloro-2-methylphenoxy)-phenylborinic acid?
(4-chloro-2-methylphenoxy)-phenylborinic acid has a molecular weight of 246.50 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenoxy)-phenylborinic acid is sourced from PubChem (CID 68514076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).