Mrv1572004191601152D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004256

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3

> <INCHI_KEY>
RIFGWPKJUGCATF-UHFFFAOYSA-N

> <FORMULA>
C3H5ClO2

> <MOLECULAR_WEIGHT>
108.52

> <EXACT_MASS>
107.9978071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.427006587673606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(ethoxy)methanone

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.2860830213333334

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.971296254091646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.8744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro(ethoxy)methanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyl chloroformate

> <CAS>
541-41-3

> <SYNONYMS>
Carbonochloridic acid, ethyl ester; Ethyl chlorocarbonate

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