Chem 2 Phenylethyl Isocyanate Pacific

Compound 113
  CheckMol                        TMF02:r0:m0
MF=C9H9NO MW=147.18
 11 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.7467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.4934   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.7230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   -1.4697   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -0.6993   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7514   -1.4341   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4477    0.8178   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0433   -0.6637   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7396    1.5882   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0315    0.8534   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7 02  0  1  0  0
  6  8 01  0  1  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 11 01  0  1  0  0
M  END

2 Phenylethyl Isocyanate

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Chemical Name - 2 Phenylethyl Isocyanate
Mol Weight - 147.176
Smiles - O=C=NCCc1ccccc1

Property Name	Property Value
Mol Name	2 Phenylethyl Isocyanate
Molweight	147.176
Monoisotopic Mass	147.068414
Clogp	1.6078
Clogs	-2.121
H Acceptors	2
Total Surface Area	131.1
Relative Psa	0.18726
Polar Surface Area	29.43
Druglikeness	-6.4218
Mutagenic	low
Tumorigenic	low
Reproductive Effective	low
Irritant	low
Shape Index	0.81818
Molecular Flexibility	0.48517
Molecular Complexity	0.51299
Fragments	1
Non H Atoms	11
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	2
Symmetric Atoms	2
Basic Nitrogens	1
Smiles	O=C=NCCc1ccccc1
InChIKey	InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI	HACRKYQRZABURO-UHFFFAOYSA-N

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1 - 2 Phenylethyl Isocyanate
2 - 2 Phenylethyl Isocyanate

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2 Phenylethyl Isocyanate