Mrv1572004191601112D          

  4  3  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   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 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004120

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2

> <INCHI_KEY>
YORCIIVHUBAYBQ-UHFFFAOYSA-N

> <FORMULA>
C3H3Br

> <MOLECULAR_WEIGHT>
118.961

> <EXACT_MASS>
117.941813

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
8.020036644571459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromoprop-1-yne

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.249593096

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.875999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propyne, 3-bromo-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propargyl bromide

> <CAS>
106-96-7

> <SYNONYMS>
3-Bromopropyne (Propargyl Bromide)

$$$$