Mrv0541 02241204092D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1553

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Al](Cl)CC

> <INCHI_IDENTIFIER>
InChI=1S/2C2H5.Al.ClH/c2*1-2;;/h2*1H2,2H3;;1H/q;;+1;/p-1

> <INCHI_KEY>
YNLAOSYQHBDIKW-UHFFFAOYSA-M

> <FORMULA>
C4H10AlCl

> <MOLECULAR_WEIGHT>
120.557

> <EXACT_MASS>
120.028641468

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.850890223261993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorodiethylalumane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.1513

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
27.1381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylaluminium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1553

> <NAME>
Chlorodiethyaluminum

> <CAS>
96-10-6

> <SYNONYMS>
Aluminum diethyl monochloride; Chloro diethyl aluminum; Chloro(diethyl)aluminium; Chloro(diethyl)aluminum; Chlorodiethylaluminum; DEAC; DEAK; Diethylaluminium chloride; Diethylaluminum chloride; Diethylaluminum chloride solution; Diethylaluminum monochloride; Diethylchloroaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$