Dibromodichloromethane

• CAS: 594-18-3
• Catalog Number: ACM594183-1
• Category: Main Products
• Molecular Weight: 242.72
• Molecular Formula: CBr2Cl2
• Synonyms: Methane, dibromodichloro-
• Boiling Point: 66 °C
• Appearance: Liquid
• Complexity: 31
• Defined Atom Stereocenter Count: 0
• Exact Mass: 241.7723
• Formal Charge: 0
• Heavy Atom Count: 5
• Hydrogen Bond Acceptor Count: 0
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 241.7723
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 0 Ų
• XLogP3-AA: 3.1

Case Study

Dibromodichloromethane as a Model Compound for Investigating Steric and Electrostatic Effects in Quasitetrahedral Molecular Liquids

Pothoczki, Sz, et al. Physical Review B-Condensed Matter and Materials Physics 85.1 (2012): 014202.

Understanding the local structure of molecular liquids is fundamental to predicting their physical properties and phase behavior. In this work, dibromodichloromethane (CBr2Cl2, DBr)-a quasitetrahedral molecule with a dipole moment along its C2v symmetry axis-was investigated as a model system to disentangle steric and electrostatic contributions to liquid structure. Neutron diffraction experiments were combined with reverse Monte Carlo (RMC) modeling and molecular dynamics (MD) simulations with/without atomic partial charges.
Key Results:
· DBr exhibits a carbon-carbon radial distribution function g_CC(r) nearly identical to CCl4, indicating that tetrahedral symmetry breaking does not alter the preferred positional ordering of nearest neighbors-molecules remain located in front of tetrahedral faces.
· Orientational ordering is more complex: while the antiparallel dipole configuration dominates, steric effects from the larger bromine atoms create asymmetry. Neighbors at θ = 54.7° (upper, Br-rich face) tilt their C2v axes toward parallel alignment, while those at θ = 125.3° (lower, Cl-rich face) tilt toward antiparallel alignment-a purely steric packing effect.
· Electrostatic interactions superimpose a uniform preference for antiparallel dipole alignment regardless of position. Thus, for DBr, steric and electrostatic effects either reinforce or compete depending on molecular location, subtly modulating the final orientational distribution.
· Comparison with trichlorobromomethane (CBrCl3, dipole along C3v) shows that electrostatic effects are only detectable in DBr-the more mobile C2v axis allows dipole-dipole interactions to manifest.

Custom Q&A

What is the molecular formula of Dibromodichloromethane?

The molecular formula of Dibromodichloromethane is CBr2Cl2.

What is the molecular weight of Dibromodichloromethane?

The molecular weight of Dibromodichloromethane is 242.72 g/mol.

What is the IUPAC name of Dibromodichloromethane?

The IUPAC name of Dibromodichloromethane is dibromo(dichloro)methane.

What is the InChIKey of Dibromodichloromethane?

The InChIKey of Dibromodichloromethane is IHUREIPXVFKEDT-UHFFFAOYSA-N.

How many hydrogen bond donor counts does Dibromodichloromethane have?

Dibromodichloromethane has 0 hydrogen bond donor counts.

What is the exact mass of Dibromodichloromethane?

The exact mass of Dibromodichloromethane is 241.77233 g/mol.

Does Dibromodichloromethane have any defined atom stereocenter count?

Dibromodichloromethane has 0 defined atom stereocenter counts.

How many covalently-bonded unit counts does Dibromodichloromethane have?

Dibromodichloromethane has 1 covalently-bonded unit count.

What is the Isotope Atom Count of Dibromodichloromethane?

The Isotope Atom Count of Dibromodichloromethane is 0.

Is Dibromodichloromethane considered canonicalized?

Yes, Dibromodichloromethane is considered canonicalized.