Mrv1652305271900052D          

  5  4  0  0  0  0            999 V2000
    8.7175   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -3.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -3.4652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4898

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

> <INCHI_KEY>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO

> <MOLECULAR_WEIGHT>
78.498

> <EXACT_MASS>
77.987242425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.468590813558276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroacetaldehyde

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.15538184333333332

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06985889603622

> <JCHEM_PKA_STRONGEST_BASIC>
-7.285431629612898

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.4715

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroacetaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4898

> <NAME>
Chloroacetaldehyde

> <CAS>
107-20-0

> <SYNONYMS>
2-Chloro-1-ethanal; 2-Chloro-Acetaldehyde; 2-Chloroacetaldehyde; 2-Chloroethanal; CH2ClCHO; Chloroacetalaldehyde; Chloroacetaldehyde monomer; Chloroaldehyde; Chloroethanal; Monochloroacetaldehyde; Rcra waste number P023

> <TYPES>
Organic Compound; Organochloride; Indicator and Reagent; Aldehyde; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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