2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C12H15BCl2O3 — CID 90189279

IUPAC2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2ccc(O)c(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C12H15BCl2O3/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(16)10(15)9(7)14/h5-6,16H,1-4H3
InChIKeyNBCCAZJEVGVCRW-UHFFFAOYSA-N
MW288.97 g/mol
LogP3.00
Rot. Bonds1

About 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 90189279) has the molecular formula C12H15BCl2O3 and a molecular weight of 288.97 g/mol. Its IUPAC name is 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID90189279
Molecular FormulaC12H15BCl2O3
Molecular Weight288.97 g/mol
Exact Mass288.05
IUPAC Name2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2ccc(O)c(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C12H15BCl2O3/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(16)10(15)9(7)14/h5-6,16H,1-4H3
InChIKeyNBCCAZJEVGVCRW-UHFFFAOYSA-N
XLogP3.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 72698363
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 86222908
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654
4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 161483252
2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166027283
2,3-dibromobenzene-1,4-diol;2,3-dichlorobenzene-1,4-diol
CID 174923260
2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140776313
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 90189279) is 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is CC1(C)OB(c2ccc(O)c(Cl)c2Cl)OC1(C)C.
What is the InChIKey of 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is NBCCAZJEVGVCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BCl2O3/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(16)10(15)9(7)14/h5-6,16H,1-4H3.
What are the key properties of 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 288.97 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 90189279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).