2,6-DICHLORO TOLUENE

2,6-Dichlorotoluene

Benzene,1,3-dichloro-2-methyl-;Toluene,2,6-dichloro-;1,3-Dichloro-2-methylbenzene;2,6-Dichlorotoluene;2,6-Dichloro-1-methylbenzene;NSC 60722

118-69-4

C7H6Cl2

InChIKey=DMEDNTFWIHCBRK-UHFFFAOYSA-N

161.03

161.03

1907194

204-269-7

RVM09757WW

1728

60722

3082

DTXSID3040697

29036990

Bulk Drug Intermediates

0

4.29

Clear colorless to slightly yellow Liquid

1.2686 g/cm³ @ Temp: 20 °C

25.8 °C

198 °C @ Press: 760 Torr

82 °C

n 20/D 1.55(lit.)

H2O: 24 mg/L (20 ºC)

Store below +30°C.

Vapour pressure, Pa at 25°C: 34

The use of global and substituent physicochemical structure descriptors for quantitative structure-property relationship studies has been evaluated through direct and autocorrelated applications. Partial least squares analysis has been used to predict the partition coefficient for octanol/water, log P, for chlorinated alkylbenzenes. This investigation revealed that various of the physicochemical parameters considered were highly correlated with the partition coefficient and that partial least squares models based on global, direct or autocorrelated substituent parameters all seem to be adequate for prediction of log P, as compared to results obtained experimentally or by means of standard substituent calculation schemes. However, the use of autocorrelation vectors of connectivity, steric and electronic effects may be preferably due to a high degree of explanation of the molecular descriptor variance.