CAS
94161-07-6 Purity
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94161-07-6 Purity
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3-(o-Isocyanatobenzyl)-O-tolyl isocyanate
CAS
94166-36-6
Catalog Number
ACM94166366
Category
Other Products
Molecular Weight
264.278680 [g/mol]
Molecular Formula
C16H12N2O2
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Specification
Synonyms
EINECS 303-332-7, CID3023907, 3-(o-Isocyanatobenzyl)-o-tolyl isocyanate, 94166-36-6
IUPAC Name
1-isocyanato-3-[(2-isocyanatophenyl)methyl]-2-methylbenzene
Canonical SMILES
CC1=C(C=CC=C1N=C=O)CC2=CC=CC=C2N=C=O
InChI Key
AYEGYNYLXCZWQH-UHFFFAOYSA-N
Boiling Point
403.6ºC at 760mmHg
Flash Point
166.7ºC
Density
1.11g/cm³
EC Number
303-332-7
Exact Mass
264.09000
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The molecular formula is C16H12N2O2.
What is the molecular weight of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The molecular weight is 264.28 g/mol.
What is the IUPAC name of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The IUPAC name is 1-isocyanato-3-[(2-isocyanatophenyl)methyl]-2-methylbenzene.
What is the InChIKey of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The InChIKey is AYEGYNYLXCZWQH-UHFFFAOYSA-N.
What is the canonical SMILES of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The canonical SMILES is CC1=C(C=CC=C1N=C=O)CC2=CC=CC=C2N=C=O.
What is the CAS number of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The CAS number is 94166-36-6.
What is the XLogP3-AA value of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The XLogP3-AA value is 5.8.
How many hydrogen bond acceptors are there in 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
There are 4 hydrogen bond acceptors.
What is the topological polar surface area of 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate?
The topological polar surface area is 58.9 Ų.
Is 3-(o-Isocyanatobenzyl)-O-tolyl isocyanate a canonicalized compound?
Yes, it is a canonicalized compound.
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