Mrv0541 02241204372D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 Br  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  3  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>
T3D1801

> <DATABASE_NAME>
t3db

> <SMILES>
BrCC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
LIGACIXOYTUXAW-UHFFFAOYSA-N

> <FORMULA>
C8H7BrO

> <MOLECULAR_WEIGHT>
199.045

> <EXACT_MASS>
197.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.487771099420144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-1-phenylethan-1-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.253732407333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.502873578578516

> <JCHEM_PKA_STRONGEST_BASIC>
-7.637261694733869

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.197500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenacyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1801

> <NAME>
Phenacyl bromide

> <CAS>
70-11-1

> <SYNONYMS>
.alpha.-bromoacetophenone; .omega.-bromacetophenone; .omega.-bromoacetophenone; 2-Bromo-1-phenylethanone; 2-Bromoacetophenone; a-bromoacetophenone; Acetophenone, 2-bromo- (8CI); Alpha-bromoacetophenone; Benzoylmethyl bromide; Bromoacetophenone; Bromomethyl phenyl ketone; Halomethyl Phenyl Ketone deriv. 23; Omega-bromacetophenone; Omega-bromoacetophenone; Stauffer 4644

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Ketone; Ester; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$