Mrv0541 02241205212D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1565

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1

> <INCHI_KEY>
HQMRIBYCTLBDAK-UHFFFAOYSA-M

> <FORMULA>
C8H18AlCl

> <MOLECULAR_WEIGHT>
176.663

> <EXACT_MASS>
176.091241724

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.551920305696804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorobis(2-methylpropyl)alumane

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.894100000000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.1293

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisobutylaluminium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1565

> <NAME>
Bis(isobutyl)aluminum chloride

> <CAS>
1779-25-5

> <SYNONYMS>
Chloro(dIIsobutyl)aluminum; Chlorobis(2-methylpropyl)aluminum; ChlorodIIsobutylaluminium; ChlorodIIsobutylaluminum; Dibac; DIIsobutylaluminum chloride; DIIsobutylaluminum monochloride; DIIsobutylchloroaluminum

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

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