Zirconium Diboride

CAS: 12045-64-6 · B2Zr

2D Structure

Loading 3D structure...

CAS Registry Number

12045-64-6

SMILES

[B].[B].[Zr]

InChI Key

VWZIXVXBCBBRGP-UHFFFAOYSA-N

InChI

InChI=1S/2B.Zr

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	112.85 g/mol	CAS Common Chemistry
	112.848 g/mol	RDKit
	122.924 g/mol	chempirical lib
Density	6.12 g/cm³	CAS Common Chemistry
	6.119 g/cm3 @ Temp: Room temp	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Zirconium_diboride	CAS Common Chemistry
Canonical SMILES	B#[Zr]#B	CAS Common Chemistry
InChI	InChI=1S/2B.Zr	CAS Common Chemistry
InChI Key	InChIKey=VWZIXVXBCBBRGP-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	3040 °C	CAS Common Chemistry
Name	Zirconium diboride	CAS Common Chemistry
Heavy Atom Count	3	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	-0.7641	RDKit
Molar Refractivity	11.508 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	111.9233152 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 112.85 g/mol; density = 6.120 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)