Mrv0541 02241204372D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    0.7145    1.2375    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
    0.0000    2.4750    0.0000 Br  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  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  1  0  0  0  0
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1809

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC(CBr)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3

> <INCHI_KEY>
FWLWTILKTABGKQ-UHFFFAOYSA-N

> <FORMULA>
C8H9Br

> <MOLECULAR_WEIGHT>
185.061

> <EXACT_MASS>
183.988762935

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.22329008649225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(bromomethyl)-3-methylbenzene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2594045566666665

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(bromomethyl)-3-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1809

> <NAME>
m-Xylyl bromide

> <CAS>
620-13-3

> <SYNONYMS>
.alpha.-bromo-m-xylene; 1-(Bromomethyl)-3-methylbenzene; 3-(Bromomethyl)toluene; 3-bromomethyl-1-methylbenzene; 3-bromomethyltoluene; 3-Methylbenzyl bromide; a-bromo-m-xylene; Alpha-bromo-m-xylene; M-(bromomethyl)toluene; M-methylbenzyl bromide; m-Xylene, alpha-bromo- (8CI); M-XYLYL bromide

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

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