Mrv1652309112101332D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
CHEM063742

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-][N+](=O)C1=CC=C(OC(Cl)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H

> <INCHI_KEY>
NXLNNXIXOYSCMB-UHFFFAOYSA-N

> <FORMULA>
C7H4ClNO4

> <MOLECULAR_WEIGHT>
201.56

> <EXACT_MASS>
200.9828853

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.684798020504083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenyl chloroformate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.5272177046666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.089456785523321

> <JCHEM_POLAR_SURFACE_AREA>
69.44

> <JCHEM_REFRACTIVITY>
44.2239

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl chloroformate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbonochloridic acid, 4-nitrophenyl ester

> <CAS>
7693-46-1

> <SYNONYMS>
(4-nitrophenyl) carbonochloridate; (4-nitrophenyl) chloroformate; (4-nitrophenyl)chloranuidylformate; 1H-imidazole, 2-ethyl-5-methyl-; 2758942; 4-Nitrophenyl carbonochloridate; 4-Nitrophenyl carbonochloridoate; 4-Nitrophenyl carbonochloridoate, 4-[(Chlorocarbonyl)oxy]nitrobenzene; 4-Nitrophenyl chloridocarbonate; 4-Nitrophenyl chloroformate; 4-Nitrophenylchlorocarbonat; 4-nitrophenylchloroformate; 4-Nitrophenylchloroformate (Npc); 4-[(Chlorocarbonyl)oxy]nitrobenzene; 518127; Carbonochloridic acid, 4-nitrophenyl ester; Chloroformic acid 4-nitrophenyl ester; Chloroformic acid p-nitrophenyl ester; Formic acid, chloro-, p-nitrophenyl ester; OT-0341; p-Nitrophenoxycarbonyl chloride; p-Nitrophenyl chlorocarbonate; p-Nitrophenyl Chloroformate; PARA-NITROPHENYL CHLOROCARBOTE; TL8005284; [7693-46-1]

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