Mrv1533004241516482D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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
    2.1434   -0.4125    0.0000 Cl  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 N   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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004086

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(Cl)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3

> <INCHI_KEY>
CXNVOWPRHWWCQR-UHFFFAOYSA-N

> <FORMULA>
C7H8ClN

> <MOLECULAR_WEIGHT>
141.6

> <EXACT_MASS>
141.034527

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.547866662540828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-2-methylaniline

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.2617859276666668

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4074469714341826

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.604400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-o-toluidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
p-Chloro-o-toluidine

> <CAS>
95-69-2

> <SYNONYMS>
4-Chloro-2-methylaniline; 4-Chloro-2-methylaniline;hydrochloride; 4-Chloro-<i>ortho</i>-toluidine; 4-Chloro-o-toluidine, hydrochloride; Benzenamine, 4-chloro-2-methyl-, labeled with carbon-14, hydrochloride

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