Chem 25 Dimethyl Phenyl Acetyl Chloride Bcipl

Compound 52
  CheckMol                        TMF02:r0:m0
MF=C10H11ClO MW=182.65
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.7570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.2709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    0.7688   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8559    2.2828   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1569    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1451    3.0398   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5430    3.0398   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    0.7806   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4344    2.3064   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7354    0.0355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11 02  0  1  0  0
 10 12  1  0  0  0  0
 10 11 01  0  1  0  0
M  END

2,5-Dimethyl Phenyl Acetyl Chloride

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Chemical Name - 2,5-Dimethyl Phenyl Acetyl Chloride
Mol Weight - 182.649
Smiles - Cc1cc(CC(Cl)=O)c(C)cc1
InChI - PZRANTBLOIKHJY-UHFFFAOYSA-N
InChIKey - InChI=1S/C10H11ClO/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3

Property Name	Property Value
Mol Name	2,5-Dimethyl Phenyl Acetyl Chloride
Molweight	182.649
Monoisotopic Mass	182.049842
Clogp	2.2125
Clogs	-2.358
H Acceptors	1
Total Surface Area	144.71
Relative Psa	0.090111
Polar Surface Area	17.07
Druglikeness	-13.768
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.58333
Molecular Flexibility	0.4435
Molecular Complexity	0.652
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Smiles	Cc1cc(CC(Cl)=O)c(C)cc1
InChIKey	InChI=1S/C10H11ClO/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3
InChI	PZRANTBLOIKHJY-UHFFFAOYSA-N

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2,5-Dimethyl Phenyl Acetyl Chloride