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Molecule
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
Identifiers
CAS Registry Number
59-67-6
SMILES
O=C(O)c1cccnc1
InChI Key
PVNIIMVLHYAWGP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Names and Synonyms
- Niacin Common Name
- 3-Pyridinecarboxylic acid Synonym
- Nicotinic acid Synonym
- Akotin Synonym
- Efacin Synonym
- Niacin Synonym
- Nicodelmine Synonym
- Niconacid Synonym
- Nico-Span Synonym
- Nicotinipca Synonym
- Nicyl Synonym
- β-Pyridinecarboxylic acid Synonym
- Nicosan 3 Synonym
- Nicacid Synonym
- Nicangin Synonym
- Daskil Synonym
- Linic Synonym
- Nicolar Synonym
- 3-Carboxylpyridine Synonym
- 3-Carboxypyridine Synonym
- Pellagrin Synonym
- Pelonin Synonym
- Apelagrin Synonym
- Nyclin Synonym
- 3-Pyridylcarboxylic acid Synonym
- SR 4390 Synonym
- Niaspan Synonym
- Enduracin Synonym
- Slo-niacin Synonym
- Niacor Synonym
- Nicobid Synonym
- Wampocap Synonym
- Niac Synonym
- NSC 169454 Synonym
- E 375 Synonym
- CaRo 03 Synonym
- Microvit B3 Promix Niacin Synonym
- Vitamin B3 Synonym
- NiaShure Synonym
- Disperse NNO Synonym
- Bovi-Niacin Synonym
- Vitamin B3 (niacin) Synonym
- Vitamin B3 (nicotinic acid) Synonym
- Pyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999998 g/mol | RDKit | |
| 123.111 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.473 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Niacin | 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 0.7797999999999999 | RDKit |
| 0.7798 | RDKit | |
| Molar Refractivity | 31.196299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.0320284 g/mol | RDKit |
| Boiling Point | 166 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 123.11 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2.
