Mrv0541 02241205252D          

  8  8  0  0  0  0            999 V2000
    0.0000    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
    0.7145    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  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1776

> <DATABASE_NAME>
t3db

> <SMILES>
BrCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
AGEZXYOZHKGVCM-UHFFFAOYSA-N

> <FORMULA>
C7H7Br

> <MOLECULAR_WEIGHT>
171.034

> <EXACT_MASS>
169.973112871

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.091104688318445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(bromomethyl)benzene

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7459831673333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.9084

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1776

> <NAME>
Benzyl bromide

> <CAS>
100-39-0

> <SYNONYMS>
(bromomethyl)benzene; (Bromomethyl)benzene; .alpha.-bromotoluene; .omega.-bromotoluene; 1-Bromotoluene; a-bromotoluene; Alpha-bromotoluene; Ambap7; «omega»-bromotoluene; Bromomethyl-benzene; Bromophenylmethane; Bromotoluene; Bromotoluene, a; Cyclite; Phenylmethyl bromide; Toluene,alpha-bromo

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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