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56651-57-1 | 4-Methylbenzyl isocyanate
CAS No: 56651-57-1 Catalog No: AG003LRI MDL No:MFCD00673060
Product Description
Catalog Number:
AG003LRI
Chemical Name:
4-Methylbenzyl isocyanate
CAS Number:
56651-57-1
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00673060
IUPAC Name:
1-(isocyanatomethyl)-4-methylbenzene
InChI:
InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChI Key:
KNYDWDHLGFMGCO-UHFFFAOYSA-N
SMILES:
O=C=NCc1ccc(cc1)C
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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