CAS
94213-25-9 Purity
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94213-25-9 Purity
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1-Isocyanato-3-[(2-isocyanatocyclohexyl)methyl]-2-methylcyclohexane
CAS
94213-29-3
Catalog Number
ACM94213293
Category
Other Products
Molecular Weight
276.373960 [g/mol]
Molecular Formula
C16H24N2O2
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Specification
Synonyms
EINECS 303-732-1, CID3024036, 1-Isocyanato-3-((2-isocyanatocyclohexyl)methyl)-2-methylcyclohexane, 94213-29-3
IUPAC Name
1-isocyanato-3-[(2-isocyanatocyclohexyl)methyl]-2-methylcyclohexane
Canonical SMILES
CC1C(CCCC1N=C=O)CC2CCCCC2N=C=O
InChI Key
KDAXAQDZNIOWKC-UHFFFAOYSA-N
Boiling Point
371.8ºC at 760mmHg
Flash Point
153.4ºC
Density
1.16g/cm³
EC Number
303-732-1
Exact Mass
276.18400
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of the compound with PubChem CID 3024036?
The molecular formula is C16H24N2O2.
What is the molecular weight of the compound?
The molecular weight is 276.37 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 1-isocyanato-3-[(2-isocyanatocyclohexyl)methyl]-2-methylcyclohexane.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC1C(CCCC1N=C=O)CC2CCCCC2N=C=O.
What is the InChIKey of the compound?
The InChIKey is KDAXAQDZNIOWKC-UHFFFAOYSA-N.
How many hydrogen bond donor counts are there in the compound?
There are 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts are there in the compound?
There are 4 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 58.9 Ų.
How many rotatable bond counts are there in the compound?
There are 4 rotatable bond counts.
Is the compound considered canonicalized?
Yes, the compound is considered canonicalized.
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CAS
94213-28-2 Purity
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94213-28-2 Purity
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