CAS
921040-01-9 Purity
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921040-01-9 Purity
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Benzoic acid,4-(hexahydro-1H-azepin-1-yl)-3-nitro-
CAS
92109-03-0
Catalog Number
ACM92109030
Category
Other Products
Molecular Weight
264.28
Molecular Formula
C13H16N2O4
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Specification
Synonyms
ZINC03884578, CID7062426, 92109-03-0
IUPAC Name
4-(azepan-1-yl)-3-nitrobenzoate
Canonical SMILES
C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI Key
NLOLIKPXLGXANL-UHFFFAOYSA-M
Boiling Point
462ºC at 760mmHg
Flash Point
233.2ºC
Density
1.296g/cm³
Exact Mass
264.11100
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of the compound with PubChem CID 2943059?
The molecular formula is C13H16N2O4.
What are some synonyms for the compound with PubChem CID 2943059?
Some synonyms include 4-(azepan-1-yl)-3-nitrobenzoic acid and 3-Nitro-4-(hexamethyleneimin-1-yl)benzoic acid.
When was the compound with PubChem CID 2943059 created?
It was created on July 29, 2005.
What is the Canonical SMILES of the compound with PubChem CID 2943059?
The Canonical SMILES is C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-].
How many Hydrogen Bond Donor Count does the compound with PubChem CID 2943059 have?
It has 1 Hydrogen Bond Donor Count.
What is the Exact Mass of the compound with PubChem CID 2943059?
The Exact Mass is 264.11100700 g/mol.
How many Heavy Atoms does the compound with PubChem CID 2943059 have?
It has 19 Heavy Atoms.
What is the Topological Polar Surface Area of the compound with PubChem CID 2943059?
The Topological Polar Surface Area is 86.4 Ų.
Is the compound with PubChem CID 2943059 Canonicalized?
Yes, the compound is Canonicalized.
What is the InChIKey of the compound with PubChem CID 2943059?
The InChIKey is NLOLIKPXLGXANL-UHFFFAOYSA-N.
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