CAS
94213-37-3 Purity
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94213-37-3 Purity
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4-[(3-Isocyanato-4-methylphenyl)methyl]-m-phenylene diisocyanate
CAS
94213-40-8
Catalog Number
ACM94213408
Category
Other Products
Molecular Weight
305.287540 [g/mol]
Molecular Formula
C17H11N3O3
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Specification
Synonyms
EINECS 303-744-7, 4-((3-Isocyanato-4-methylphenyl)methyl)-m-phenylene diisocyanate, 94213-40-8
IUPAC Name
2,4-diisocyanato-1-[(3-isocyanato-4-methylphenyl)methyl]benzene
Canonical SMILES
CC1=C(C=C(C=C1)CC2=C(C=C(C=C2)N=C=O)N=C=O)N=C=O
InChI Key
RFDDEHIGNVULBM-UHFFFAOYSA-N
Boiling Point
455.2ºC at 760mmHg
Flash Point
187.7ºC
Density
1.2g/cm³
EC Number
303-744-7
Exact Mass
305.08000
H-Bond Acceptor
6
H-Bond Donor
0
What is the molecular formula of the compound described in the reference?
The molecular formula of the compound is C17H11N3O3.
What is the molecular weight of the compound?
The molecular weight of the compound is 305.29 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 2,4-diisocyanato-1-[(3-isocyanato-4-methylphenyl)methyl]benzene.
What is the InChIKey of the compound?
The InChIKey of the compound is RFDDEHIGNVULBM-UHFFFAOYSA-N.
How many hydrogen bond acceptor counts does the compound have?
The compound has 6 hydrogen bond acceptor counts.
What is the exact mass of the compound?
The exact mass of the compound is 305.08004122 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 88.3 Ų.
How many rotatable bond counts does the compound have?
The compound has 5 rotatable bond counts.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 6.6.
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