Mrv0541 02241205232D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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
    1.4289    0.0000    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    0.0000    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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1669

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

> <INCHI_KEY>
MFUVCHZWGSJKEQ-UHFFFAOYSA-N

> <FORMULA>
C7H3Cl2NO

> <MOLECULAR_WEIGHT>
188.011

> <EXACT_MASS>
186.959169137

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.050066286163965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-4-isocyanatobenzene

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.0908908113333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9573646142622807

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
44.7396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-4-isocyanatobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1669

> <NAME>
3,4-Dichlorophenyl isocyanate

> <CAS>
102-36-3

> <SYNONYMS>
1,2-Dichloro-4-isocyanatobenzene; 3,4-Dichlorfenylisokyanat; 3,4-Dichlorophenyl isocyanic acid; 3,4-Dichlorphenylisocyanate; Isocyanic acid, 3,4-dichlorophenyl ester

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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