Compound 40
  CheckMol                        TMF02:r0:m0
MF=C9H9BrO MW=213.07
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.0119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -1.4820   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    0.7706   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8650    2.2882   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1691    0.0356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1573    3.0588   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4614    0.8062   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4495    2.3237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7418    3.0825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
 10 11  1  0  0  0  0
  9 10 01  0  1  0  0
M  END

2D Structure

4-Methyl Phenacyl Bromide

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Chemical Name - 4-Methyl Phenacyl Bromide
Mol Weight - 213.073
Smiles - Cc(cc1)ccc1C(CBr)=O
InChI - KRVGXFREOJHJAX-UHFFFAOYSA-N
InChIKey - InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3

Property Name	Property Value
Mol Name	4-Methyl Phenacyl Bromide
Molweight	213.073
Monoisotopic Mass	211.983676
Clogp	2.235
Clogs	-3.187
H Acceptors	1
Total Surface Area	135.66
Relative Psa	0.096123
Polar Surface Area	17.07
Druglikeness	-8.6427
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.72727
Molecular Flexibility	0.39615
Molecular Complexity	0.6089
Fragments	1
Non H Atoms	11
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	2
Smiles	Cc(cc1)ccc1C(CBr)=O
InChIKey	InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
InChI	KRVGXFREOJHJAX-UHFFFAOYSA-N

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1 — 4-Methyl Phenacyl Bromide | 2 — 4-Methyl Phenacyl Bromide