3DMET: B00481

Universal description

 
Entry B00481
Name Bromochloromethane; Methylene chlorobromide
Formula CH2BrCl
Weight 127.903
Canonical SMILES ClCBr
InChI 1/CH2BrCl/c2-1-3/h1H2
CASRN® 74-97-5
COMPOUND C02661
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 129.384
LogP(o/w) 1.51036
SlogP 1.5776
LogS -1.15485
SMR 1.9647
TPSA (A2) 0
Number of rings 0
Number of atoms 5
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 4
   Single bonds 4
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 73.5
ASA (A2) 220.463
VSA (A2) 95.5083
Density 1.76033
Diameter 2
Dipole (debye) 0
Globularity 0.347966
Potential energy (kcal/mol) 0.360909
   angle bend energy 0.365535
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -4.18564
   bond stretch-bend energy -0.061571
   torsion energy 0
   Van del Waals energy 0

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry