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Niacin
CAS: 59-67-6 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-67-6
Molecular Formula:
C6H5NO2
Molecular Weight:
123.11099999999998 g/mol
Names and Synonyms:
Niacin
Pyridine-3-carboxylic acid
Vitamin B3 (nicotinic acid)
Vitamin B3 (niacin)
Bovi-Niacin
Disperse NNO
NiaShure
Vitamin B3
Microvit B3 Promix Niacin
CaRo 03
E 375
NSC 169454
Niac
Wampocap
Nicobid
Niacor
Slo-niacin
Enduracin
Niaspan
SR 4390
3-Pyridylcarboxylic acid
Nyclin
Apelagrin
Pelonin
Pellagrin
3-Carboxypyridine
3-Carboxylpyridine
Nicolar
Linic
Daskil
Nicangin
Nicacid
Nicosan 3
β-Pyridinecarboxylic acid
Nicyl
Nicotinipca
Nico-Span
Niconacid
Nicodelmine
Niacin
Efacin
Akotin
Nicotinic acid
3-Pyridinecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccnc1
InChI:
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.11 g/mol | Legacy Database |
| density | 1.47 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Niacin None | Legacy Database |
| cas-boiling-point | 166 °C @ Press: 0.6 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=NC=CC1 None | Legacy Database |
| cas-density | 1.473 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 236.6 °C None | Legacy Database |
| cas-name | Nicotinic acid None | Legacy Database |
| wikipedia-name | Niacin None | Legacy Database |
| LogP | 0.7797999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.19 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.196299999999994 | RDKit |
