Mrv0541 02241205072D          

 14 15  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2036

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

> <INCHI_KEY>
JDUYPUMQALQRCN-UHFFFAOYSA-N

> <FORMULA>
C12H9BrO

> <MOLECULAR_WEIGHT>
249.103

> <EXACT_MASS>
247.983677557

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.864994393746777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-phenoxybenzene

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.2422856243333324

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.707211219866371

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
59.92160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromophenyl phenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2036

> <NAME>
4-Bromobiphenyl Ether

> <CAS>
101-55-3

> <SYNONYMS>
1-Bromo-4-phenoxybenzene; 4-Bromobiphenyl ether; 4-Bromodiphenyl ether; 4-BROMODIPHENYLOXIDE; 4-Bromophenoxybenzene; 4-Bromophenyl phenyl ether; 4-Phenoxy-1-bromobenzene; Ether, 4-bromophenyl phenyl; Ether, p-bromophenyl phenyl; Ether, p-bromophenyl phenyl (8CI); NSC 5619; P-(phenoxy)bromobenzene; P-bromodiphenyl ether; P-bromophenoxybenzene; P-bromophenyl phenyl ether; P-bromphenyl phenyl ether; P-phenoxybromobenzene; P-phenoxyphenyl bromide; Phenyl (4-bromophenyl) ether; RCRA waste no. U030

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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