Mrv0541 02241205252D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Br  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
    0.8250    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1774

> <DATABASE_NAME>
t3db

> <SMILES>
BrCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2

> <INCHI_KEY>
BHELZAPQIKSEDF-UHFFFAOYSA-N

> <FORMULA>
C3H5Br

> <MOLECULAR_WEIGHT>
120.976

> <EXACT_MASS>
119.957462807

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.71718897842788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromoprop-1-ene

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.752759873333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.458499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1774

> <NAME>
Allyl bromide

> <CAS>
106-95-6

> <SYNONYMS>
1-Bromo-2-propene; 2-Propenyl bromide; 3-Bromo-1-propene; 3-bromoprop-1-ene; 3-Bromopropene; 3-Bromopropylene; Bromallylene; CH2=CHCH2Br

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

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