CAS
94213-35-1 Purity
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94213-35-1 Purity
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2-[(3-Isocyanato-2-methylphenyl)methyl]-m-phenylene diisocyanate
CAS
94213-38-4
Catalog Number
ACM94213384
Category
Other Products
Molecular Weight
305.287540 [g/mol]
Molecular Formula
C17H11N3O3
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Specification
Synonyms
EINECS 303-742-6, 2-((3-Isocyanato-2-methylphenyl)methyl)-m-phenylene diisocyanate, 94213-38-4
IUPAC Name
1,3-diisocyanato-2-[(3-isocyanato-2-methylphenyl)methyl]benzene
Canonical SMILES
CC1=C(C=CC=C1N=C=O)CC2=C(C=CC=C2N=C=O)N=C=O
InChI Key
UXSDGXOKNGHNEL-UHFFFAOYSA-N
Boiling Point
455.2ºC at 760mmHg
Flash Point
187.7ºC
Density
1.2g/cm³
EC Number
303-742-6
Exact Mass
305.08000
H-Bond Acceptor
6
H-Bond Donor
0
What is the molecular formula of the compound 2-[(3-Isocyanato-2-methylphenyl)methyl]-m-phenylene diisocyanate?
The molecular formula is C17H11N3O3.
When was this compound created and last modified?
It was created on 2009-08-20 and last modified on 2023-12-30.
What is the IUPAC name of this compound?
The IUPAC name is 1,3-diisocyanato-2-[(3-isocyanato-2-methylphenyl)methyl]benzene.
What is the InChIKey of this compound?
The InChIKey is UXSDGXOKNGHNEL-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 6 hydrogen bond acceptors.
What is the topological polar surface area of the compound?
The topological polar surface area is 88.3 Ų.
How many heavy atoms are present in the compound?
There are 23 heavy atoms in the compound.
Is the compound a canonicalized form?
Yes, the compound is canonicalized.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 6.6.
What is the exact mass of the compound?
The exact mass of the compound is 305.08004122 g/mol.
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94213-40-8 Purity
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