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56309-60-5 | 2-(Tert-Butyl)Phenyl Isocyanate
CAS No: 56309-60-5 Catalog No: AG003B9S MDL No:MFCD00831041
Product Description
Catalog Number:
AG003B9S
Chemical Name:
2-(Tert-Butyl)Phenyl Isocyanate
CAS Number:
56309-60-5
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
MDL Number:
MFCD00831041
IUPAC Name:
1-tert-butyl-2-isocyanatobenzene
InChI:
InChI=1S/C11H13NO/c1-11(2,3)9-6-4-5-7-10(9)12-8-13/h4-7H,1-3H3
InChI Key:
YQQNLONQWMLAQX-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccccc1C(C)(C)C
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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