CAS
93856-90-7 Purity
96%
93856-90-7 Purity
96%
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2,3,3-Trichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acrylamide
CAS
93856-95-2
Catalog Number
ACM93856952
Category
Other Products
Molecular Weight
369.585140 [g/mol]
Molecular Formula
C12H11Cl3N2O5
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Specification
Synonyms
EINECS 299-130-0, CID3022662, 2,3,3-Trichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)acrylamide, 93856-95-2
IUPAC Name
2,3,3-trichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]prop-2-enamide
Canonical SMILES
C1=CC(=CC=C1C(C(CO)NC(=O)C(=C(Cl)Cl)Cl)O)[N+](=O)[O-]
InChI Key
BYMMCVVSJVRBBG-UHFFFAOYSA-N
Boiling Point
649.1ºC at 760mmHg
Flash Point
346.4ºC
Density
1.609g/cm³
EC Number
299-130-0
Exact Mass
367.97300
H-Bond Acceptor
5
H-Bond Donor
3
What is the molecular formula of the compound?
The molecular formula of the compound is C12H11Cl3N2O5.
What is the molecular weight of the compound?
The molecular weight of the compound is 369.6 g/mol.
What is the IUPAC Name of the compound?
The IUPAC Name of the compound is 2,3,3-trichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]prop-2-enamide.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is C1=CC(=CC=C1C(C(CO)NC(=O)C(=C(Cl)Cl)Cl)O)[N+](=O)[O-].
What is the InChIKey of the compound?
The InChIKey of the compound is BYMMCVVSJVRBBG-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 3 hydrogen bond donor counts.
What is the exact mass of the compound?
The exact mass of the compound is 367.973355 g/mol.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 115 Ų.
How many rotatable bond counts does the compound have?
The compound has 5 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized according to PubChem (release 2021.10.14).
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93856-96-3 Purity
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96%
