Cocaine
CAS Registry Number®
50-36-2
No image available.
CAS Name
CocaineMolecular Formula
C17H21NO4Molecular Mass
303.35Cite this Page
Cocaine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?ref=50-36-2 (retrieved ) (CAS RN: 50-36-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Boiling Point (1)
187 °C @ Press: 0.1 TorrMelting Point (1)
98 °C
Source(s)
- (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)
Other Names and Identifiers
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey
InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES
C(OC)(=O)[C@@H]1[C@@]2(N(C)[C@](C[C@@H]1OC(=O)C3=CC=CC=C3)(CC2)[H])[H]
Canonical SMILES
O=C(OC1CC2N(C)C(CC2)C1C(=O)OC)C=3C=CC=CC3
Other Names for this Substance
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2R,3S,5S)-
- 1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester)
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(exo,exo)]-
- Benzoylmethylecgonine
- 2β-Carbomethoxy-3β-(benzoyloxy)tropane
Deleted or Replaced CAS Registry Numbers
60269-50-3
