[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

C13H18BClO3 — CID 86222908

IUPAC[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2cccc(CO)c2Cl)OC1(C)C
InChIInChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-16)11(10)15/h5-7,16H,8H2,1-4H3
InChIKeyHBLMMENVLOTBES-UHFFFAOYSA-N
MW268.55 g/mol
LogP2.13
Rot. Bonds2

About [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 86222908) has the molecular formula C13H18BClO3 and a molecular weight of 268.55 g/mol. Its IUPAC name is [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID86222908
Molecular FormulaC13H18BClO3
Molecular Weight268.55 g/mol
Exact Mass268.10
IUPAC Name[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2cccc(CO)c2Cl)OC1(C)C
InChIInChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-16)11(10)15/h5-7,16H,8H2,1-4H3
InChIKeyHBLMMENVLOTBES-UHFFFAOYSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 86222908) is [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is CC1(C)OB(c2cccc(CO)c2Cl)OC1(C)C.
What is the InChIKey of [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is HBLMMENVLOTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-16)11(10)15/h5-7,16H,8H2,1-4H3.
What are the key properties of [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 268.55 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 86222908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).