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Niacin
CAS: 59-67-6 | C6H5NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
59-67-6
Molecular Formula:
C6H5NO2
Molecular Mass:
123.11 g/mol
Names and Synonyms:
Niacin
3-Pyridinecarboxylic acid
Nicotinic acid
Akotin
Efacin
Niacin
Nicodelmine
Niconacid
Nico-Span
Nicotinipca
Nicyl
β-Pyridinecarboxylic acid
Nicosan 3
Nicacid
Nicangin
Daskil
Linic
Nicolar
3-Carboxylpyridine
3-Carboxypyridine
Pellagrin
Pelonin
Apelagrin
Nyclin
3-Pyridylcarboxylic acid
SR 4390
Niaspan
Enduracin
Slo-niacin
Niacor
Nicobid
Wampocap
Niac
NSC 169454
E 375
CaRo 03
Microvit B3 Promix Niacin
Vitamin B3
NiaShure
Disperse NNO
Bovi-Niacin
Vitamin B3 (niacin)
Vitamin B3 (nicotinic acid)
Pyridine-3-carboxylic 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)
Key Properties
Boiling Point
166 °C @ Press: 0.6 Torr
CAS Common Chemistry
Melting Point
236.6 °C
CAS Common Chemistry
Density
1.47 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999998 g/mol | RDKit | |
| 123.0320284 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.473 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Niacin | CAS Common Chemistry |
| Boiling Point | 166 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236.6 °C | CAS Common Chemistry |
| Name | Nicotinic acid | CAS Common Chemistry |
| Niacin | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 0.7797999999999999 | RDKit |
| Molar Refractivity | 31.196299999999994 | RDKit |
