Mrv1572004191601102D          

  5  4  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   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
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004054

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3

> <INCHI_KEY>
XMJHPCRAQCTCFT-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO2

> <MOLECULAR_WEIGHT>
94.49

> <EXACT_MASS>
93.982157

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.412365738841278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(methoxy)methanone

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.9292750666666666

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.963831433214674

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
18.1258

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro(methoxy)methanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbonochloridic acid, methylester

> <CAS>
79-22-1

> <SYNONYMS>
Formic acid, chloro-, methyl ester; Methyl chlorocarbonate; Methyl Chloroformate; Methyl chloroformate; methyl chloroformate

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