Mrv0541 02241204082D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1783

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(Br)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7

> <INCHI_KEY>
LYJKGSALBRSKNL-UHFFFAOYSA-N

> <FORMULA>
C2BrClF2O

> <MOLECULAR_WEIGHT>
193.375

> <EXACT_MASS>
191.878911386

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.607606053910633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2,2-difluoroacetyl chloride

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.799371998

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.155700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodifluoroacetyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1783

> <NAME>
Bromodifluoroacetyl chloride

> <CAS>
3832-48-2

> <SYNONYMS>
2-Bromo-2,2-difluoro-ethanoyl chloride; 2-Bromo-2,2-difluoroacetyl chloride

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

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