tris(4-chlorobutyl) borate

C12H24BCl3O3 — CID 88505816

IUPACtris(4-chlorobutyl) borate
SMILESClCCCCOB(OCCCCCl)OCCCCCl
InChIInChI=1S/C12H24BCl3O3/c14-7-1-4-10-17-13(18-11-5-2-8-15)19-12-6-3-9-16/h1-12H2
InChIKeyMHWVNMYQEPNKAS-UHFFFAOYSA-N
MW333.49 g/mol
LogP4.08
Rot. Bonds15

About tris(4-chlorobutyl) borate

tris(4-chlorobutyl) borate (PubChem CID 88505816) has the molecular formula C12H24BCl3O3 and a molecular weight of 333.49 g/mol. Its IUPAC name is tris(4-chlorobutyl) borate.

Molecular Properties

Compound Nametris(4-chlorobutyl) borate
PubChem CID88505816
Molecular FormulaC12H24BCl3O3
Molecular Weight333.49 g/mol
Exact Mass332.09
IUPAC Nametris(4-chlorobutyl) borate
SMILESClCCCCOB(OCCCCCl)OCCCCCl
InChIInChI=1S/C12H24BCl3O3/c14-7-1-4-10-17-13(18-11-5-2-8-15)19-12-6-3-9-16/h1-12H2
InChIKeyMHWVNMYQEPNKAS-UHFFFAOYSA-N
XLogP4.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methoxybutyl) borate
CID 59366393
tris(10-sulfanyldecyl) borate
CID 139922443
1-chloro-6-[2-(2-chloroethoxy)ethoxy]hexane
CID 176729124
4-chlorobutyl nitrite
CID 55302210
1-chloro-14-ethoxytetradecane
CID 173330502
4-chlorobutoxy(silyl)silane
CID 175538208
tridecoxyboronic acid;tridodecyl borate
CID 174050200
tris(4-tert-butylsulfanylbutyl) borate
CID 139922438
alumane;1,8-dichlorooctane
CID 173313045
1-(5-chloropentoxy)octane
CID 43348463
6-chlorohexyl nitrite
CID 157010723
12-chlorododecyl dihydrogen phosphite
CID 154205511

Frequently Asked Questions

What is the IUPAC name of tris(4-chlorobutyl) borate?
The IUPAC name of tris(4-chlorobutyl) borate (CID 88505816) is tris(4-chlorobutyl) borate.
What is the SMILES notation for tris(4-chlorobutyl) borate?
The canonical SMILES for tris(4-chlorobutyl) borate is ClCCCCOB(OCCCCCl)OCCCCCl.
What is the InChIKey of tris(4-chlorobutyl) borate?
The InChIKey is MHWVNMYQEPNKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BCl3O3/c14-7-1-4-10-17-13(18-11-5-2-8-15)19-12-6-3-9-16/h1-12H2.
What are the key properties of tris(4-chlorobutyl) borate?
tris(4-chlorobutyl) borate has a molecular weight of 333.49 g/mol, XLogP of 4.08, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-chlorobutyl) borate is sourced from PubChem (CID 88505816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).