Mrv0541 02241204362D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1693

> <DATABASE_NAME>
t3db

> <SMILES>
BrC(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

> <INCHI_KEY>
XUHFBOUSHUEAQZ-UHFFFAOYSA-N

> <FORMULA>
C8H6BrN

> <MOLECULAR_WEIGHT>
196.044

> <EXACT_MASS>
194.968361844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.964521434415893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-phenylacetonitrile

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.4938716299999997

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.475191776228005

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
43.717600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromobenzyl cyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1693

> <NAME>
Bromobenzyl cyanide

> <CAS>
5798-79-8

> <SYNONYMS>
2-bromo-2-phenylacetonitrile; Acetic acid, bromophenyl-, nitrile; Alpha-bromo-alpha-tolunitrile; Alpha-bromobenzeneacetonitrile; Alpha-bromobenzyl cyanide; Alpha-bromophenylacetonitrile; BBC; BBN; Benzeneacetonitrile, alpha-bromo- (9CI); Brombenzyl cyanide; Bromo benzyl cyanide; Bromo(phenyl)acetonitrile; Bromobenzylcyanide; Bromobenzylnitrile; CA; Ca (tear gas); Camite

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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