2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol

C12H15BCl2O3 — CID 53433612

IUPAC2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
SMILESCC1CC(C)(C)OB(c2cc(Cl)c(O)c(Cl)c2)O1
InChIInChI=1S/C12H15BCl2O3/c1-7-6-12(2,3)18-13(17-7)8-4-9(14)11(16)10(15)5-8/h4-5,7,16H,6H2,1-3H3
InChIKeyADSABBVYMSMVHM-UHFFFAOYSA-N
MW288.97 g/mol
LogP3.00
Rot. Bonds1

About 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol

2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol (PubChem CID 53433612) has the molecular formula C12H15BCl2O3 and a molecular weight of 288.97 g/mol. Its IUPAC name is 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol.

Molecular Properties

Compound Name2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
PubChem CID53433612
Molecular FormulaC12H15BCl2O3
Molecular Weight288.97 g/mol
Exact Mass288.05
IUPAC Name2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
SMILESCC1CC(C)(C)OB(c2cc(Cl)c(O)c(Cl)c2)O1
InChIInChI=1S/C12H15BCl2O3/c1-7-6-12(2,3)18-13(17-7)8-4-9(14)11(16)10(15)5-8/h4-5,7,16H,6H2,1-3H3
InChIKeyADSABBVYMSMVHM-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

(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
CID 99770914
2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 102592405
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53406356
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99865982
N-[4-chloro-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70975923
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol?
The IUPAC name of 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol (CID 53433612) is 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol.
What is the SMILES notation for 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol?
The canonical SMILES for 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol is CC1CC(C)(C)OB(c2cc(Cl)c(O)c(Cl)c2)O1.
What is the InChIKey of 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol?
The InChIKey is ADSABBVYMSMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BCl2O3/c1-7-6-12(2,3)18-13(17-7)8-4-9(14)11(16)10(15)5-8/h4-5,7,16H,6H2,1-3H3.
What are the key properties of 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol?
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-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 2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol is sourced from PubChem (CID 53433612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).