Mrv1572004191602312D          

 10 10  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
    0.0000   -0.0000    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    0.8250    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
    0.7145    1.2375    0.0000 C   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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  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  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008909

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(Cl)C(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H

> <INCHI_KEY>
BUXHYMZMVMNDMG-UHFFFAOYSA-N

> <FORMULA>
C7H4Cl2O

> <MOLECULAR_WEIGHT>
175.01

> <EXACT_MASS>
173.9639201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.401747441313642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dichlorobenzaldehyde

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.893837513333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.241065536277899

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.2516

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloro-benzaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,4-Benzenedicarbonyl dichloride

> <CAS>
100-20-9

> <SYNONYMS>
terephthaloyl dichloride

$$$$