Mrv1572004191604332D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015683

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(=O)C1=CC(=CC=C1)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H

> <INCHI_KEY>
FDQSRULYDNDXQB-UHFFFAOYSA-N

> <FORMULA>
C8H4Cl2O2

> <MOLECULAR_WEIGHT>
203.02

> <EXACT_MASS>
201.9588348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37571819223532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,3-dicarbonyl dichloride

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.355070922

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.677824198631193

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
48.287400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene-1,3-dicarbonyl dichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Benzenedicarbonyl dichloride

> <CAS>
99-63-8

> <SYNONYMS>
benzene-1,3-dicarbonyl dichloride; isophthaloyl dichloride

$$$$