Mrv0541 02231216422D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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
  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
M  END
> <DATABASE_ID>
T3D0245

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

> <FORMULA>
C6H5ClO

> <MOLECULAR_WEIGHT>
128.556

> <EXACT_MASS>
128.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926234913461851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chlorophenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.967587621167141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726155654146216

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0245

> <NAME>
2-Chlorophenol

> <CAS>
95-57-8

> <SYNONYMS>
1-Chloro-2-hydroxybenzene; 2-Chloro-1-hydroxybenzene; 2-Hydroxychlorobenzene; Chlorophenol; Chlorophenols; O-Chlorophenic acid; o-chlorophenol; o-chlorphenol; o-monochlorophenol; Ortho-chlorophenol; Ortho-monochlorophenol; Pine-o disinfectant; Septi-kleen

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Disinfectant; Pollutant; Household Toxin; Synthetic Compound

$$$$