1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

C22H28BBrCl2O4 — CID 159199015

About 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol

1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (PubChem CID 159199015) has the molecular formula C22H28BBrCl2O4 and a molecular weight of 518.08 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

Molecular Properties

• Compound Name: 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
• PubChem CID: 159199015
• Molecular Formula: C22H28BBrCl2O4
• Molecular Weight: 518.08 g/mol
• Exact Mass: 516.06
• IUPAC Name: 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
• SMILES: CC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.CC(O)c1ccc(Br)cc1Cl
• InChI: InChI=1S/C14H20BClO3.C8H8BrClO/c1-9(17)11-7-6-10(8-12(11)16)15-18-13(2,3)14(4,5)19-15;1-5(11)7-3-2-6(9)4-8(7)10/h6-9,17H,1-5H3;2-5,11H,1H3
• InChIKey: KPAOZNMMERZYPV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?

The IUPAC name of 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol (CID 159199015) is 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol.

What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?

The canonical SMILES for 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is CC(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.CC(O)c1ccc(Br)cc1Cl.

What is the InChIKey of 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?

The InChIKey is KPAOZNMMERZYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClO3.C8H8BrClO/c1-9(17)11-7-6-10(8-12(11)16)15-18-13(2,3)14(4,5)19-15;1-5(11)7-3-2-6(9)4-8(7)10/h6-9,17H,1-5H3;2-5,11H,1H3.

What are the key properties of 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol?

1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol has a molecular weight of 518.08 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol is sourced from PubChem (CID 159199015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).