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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 0.7797999999999999 RDKit
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

Molar

Property Value Source
Molar Refractivity 31.196299999999994 RDKit

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