Mrv1652305271900032D          
 
  8  8  0  0  0  0            999 V2000
    8.2087  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -12.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815  -11.0962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003636

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
KCXMKQUNVWSEMD-UHFFFAOYSA-N

> <FORMULA>
C7H7Cl

> <MOLECULAR_WEIGHT>
126.583

> <EXACT_MASS>
126.023627931

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.005316039862587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(chloromethyl)benzene

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.560487904666667

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4678

> <NAME>
Benzyl chloride

> <CAS>
100-44-7

> <SYNONYMS>
a-chlorotoluene; alpha-Chlorotoluene; alpha-Chlortoluol; Benzene, chloromethyl-; Benzylchlorid; chloromethylbenzene; Chlorure de benzyle; omega-Chlorotoluene

> <TYPES>
Organic Compound; Organochloride; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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