Benzyl nicotinate
Properties
- Molecular formula
- C13H11NO2
- Molar mass
- 213.24 g/mol
- Exact mass
- 213.0790 Da
- Melting point
- 24 °C
- Boiling point
- 170 °C
- logP
- 2.44Crippen estimate
- Polar surface area
- 39.2 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 3
Hazards
Warning
- H315 Causes skin irritation98.5% of notifiers
- H319 Causes serious eye irritation97.8% of notifiers
Aggregated from 135 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364
Identifiers
CAS number
94-44-0SMILES
O=C(OCc1ccccc1)c1cccnc1InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-NInChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 3-Pyridinecarboxylic acid, phenylmethyl ester
- Nicotinic acid, benzyl ester
- Benzyl pyridine-3-carboxylate
- Niacin benzyl ester
- Pyridine-3-carboxylic acid benzyl ester
- Rubriment
Work with Benzyl nicotinate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Benzyl benzoate120-51-470 % similar
Ethyl nicotinate614-18-663 % similar
Phenyl 3-pyridinecarboxylate3468-53-961 % similar
Nicotinic anhydride16837-38-060 % similar
Butyl nicotinate6938-06-357 % similar
Benzyl phthalate523-31-956 % similar
Inositol nicotinate6556-11-255 % similar
Methyl nicotinate93-60-755 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds