Chem Para Chloro Meta Xylenol 4 Chloro 35 Xylenol Bcipl

Compound 77
  CheckMol                        TMF02:r0:m0
MF=C16H20Cl2O2 MW=315.24
 20 20  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.2878   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2211   -1.2760   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.5755   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9536   -2.5637   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9654    0.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -3.8633   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5477   -2.5637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.8515   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9300   -5.1392   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996   -5.3873   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -3.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755   -3.1190   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -3.1072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637   -1.6068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633   -3.8633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -1.5949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -0.8388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    0.4726   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    0.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  4  8  1  0  0  0  0
  5  9 02  0  1  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  1  0  0
 13 16  1  0  0  0  0
 14 17  2  0  1  0  0
 15 18  1  0  1  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7  9 01  0  1  0  0
 17 18  1  0  1  0  0
M  END

Para Chloro Meta Xylenol 4-Chloro-3,5-Xylenol

₹ 0.00 0.00

Chemical Name - Para Chloro Meta Xylenol 4-Chloro-3,5-Xylenol
Mol Weight - 156.611
Smiles - CC1(C=CC(Cl)=C(C)C1)O.Cc1cc(O)cc(C)c1Cl
InChI - WYPVEQSBCMHVHU-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H9ClO.C8H11ClO/c1-5-3-7(10)4-6(2)8(5)9;1-6-5-8(2,10)4-3-7(6)9/h3-4,10H,1-2H3;3-4,10H,5H2,1-2H3

Property Name	Property Value
Mol Name	Para Chloro Meta Xylenol 4-Chloro-3,5-Xylenol
Molweight	156.611
Monoisotopic Mass	156.034192
Clogp	2.6077
Clogs	-2.744
H Acceptors	1
H Donors	1
Total Surface Area	119.55
Relative Psa	0.10958
Polar Surface Area	20.23
Druglikeness	-2.0981
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Shape Index	0.6
Molecular Complexity	0.65917
Fragments	2
Non H Atoms	10
Non Ch Atoms	2
Electronegative Atoms	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Symmetric Atoms	3
Smiles	CC1(C=CC(Cl)=C(C)C1)O.Cc1cc(O)cc(C)c1Cl
InChIKey	InChI=1S/C8H9ClO.C8H11ClO/c1-5-3-7(10)4-6(2)8(5)9;1-6-5-8(2,10)4-3-7(6)9/h3-4,10H,1-2H3;3-4,10H,5H2,1-2H3
InChI	WYPVEQSBCMHVHU-UHFFFAOYSA-N

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Para Chloro Meta Xylenol 4-Chloro-3,5-Xylenol