2',4'-Dichloroacetophenone

Details:

1. Specification of 2234-16-4

 

CAS Number:2234-16-4
Name: 2',4'-Dichloroacetophenone
Formula: C₈H₆C_l2O
Molecular Weight: 189.04 .
EINECS: 218-780-8
Density: 1.32 g/cm³
Melting Point: 33-34 °C(lit.)
Boiling Point: 246.7 °C at 760 mmHg
Flash Point: 100.9 °C
Solubility: ca. 200 mg/L in water
Appearance: Colorless liquid
Hazard Symbols: Xn, Xi
Risk Codes: 22-41-52/53-36/37/38
Safety: 26-39-61-36

2. Structure discription

InChI: InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
InChIKey: XMCRWEBERCXJCH-UHFFFAOYSA-N
Canonical SMILES : CC(=O)C1=C(C=C(C=C1)Cl)Cl

The above information could be transferred into molecular structure of 2234-16-4.

3. Computed Properties of 2234-16-4

Molecular Weight: 189.03864 [g/mol]
Molecular Formula: C₈H₆C_l2O
XLogP3: 2.7
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 187.97957
MonoIsotopic Mass: 187.97957
Topological Polar Surface Area: 17.1
Heavy Atom Count: 11
Complexity: 158
Covalently-Bonded Unit Count: 1
Feature 3D Acceptor Count: 1
Feature 3D Ring Count: 1
Effective Rotor Count: 1
Conformer Sampling RMSD: 0.4
CID Conformer Count: 4