methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C37H56B3BrF2O10 — CID 158468803

About methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158468803) has the molecular formula C37H56B3BrF2O10 and a molecular weight of 811.18 g/mol. Its IUPAC name is methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158468803
• Molecular Formula: C37H56B3BrF2O10
• Molecular Weight: 811.18 g/mol
• Exact Mass: 810.33
• IUPAC Name: methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1F.COC(=O)c1ccc(Br)c(C)c1F
• InChI: InChI=1S/C15H20BFO4.C12H24B2O4.C9H8BrFO2.CH4/c1-9-11(8-7-10(12(9)17)13(18)19-6)16-20-14(2,3)15(4,5)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-7(10)4-3-6(8(5)11)9(12)13-2;/h7-8H,1-6H3;1-8H3;3-4H,1-2H3;1H4
• InChIKey: HGBZUVQCTSSRNE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.18
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158468803) is methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1F.COC(=O)c1ccc(Br)c(C)c1F.

What is the InChIKey of methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HGBZUVQCTSSRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFO4.C12H24B2O4.C9H8BrFO2.CH4/c1-9-11(8-7-10(12(9)17)13(18)19-6)16-20-14(2,3)15(4,5)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-7(10)4-3-6(8(5)11)9(12)13-2;/h7-8H,1-6H3;1-8H3;3-4H,1-2H3;1H4.

What are the key properties of methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 811.18 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 4-bromo-2-fluoro-3-methylbenzoate;methyl 2-fluoro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158468803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).