Cocaine
Properties
- Molecular formula
- C17H21NO4
- Molar mass
- 303.36 g/mol
- Exact mass
- 303.1471 Da
- Melting point
- 98 °C
- Boiling point
- 187 °C (at 0.1 Torr)
- pKa
- 8.61 (15 °C)
- Water solubility
- slightly soluble
- logP
- 1.87Crippen estimate
- Polar surface area
- 55.8 Ų
- H-bond donors / acceptors
- 0 / 5
- Rotatable bonds
- 3
- Stereocentres
- R, S, S, Rin SMILES atom order
Hazards
Danger
- H301 Toxic if swallowed95.2% of notifiers
- H311 Toxic in contact with skin92.9% of notifiers
- H317 May cause an allergic skin reaction90.5% of notifiers
- H331 Toxic if inhaled92.9% of notifiers
Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P262, P264, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
50-36-2SMILES
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CInChIKey
ZPUCINDJVBIVPJ-LJISPDSOSA-NInChI
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/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
13 names · show all
- 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
- l-Cocaine
- Ecgonine methyl ester benzoate (ester)
- 3β-Hydroxy-2β-tropanecarboxylic acid methyl ester benzoate (ester)
- (-)-Cocaine
- Neurocaine
- Cocain
- (R)-Cocaine
- (R)-(-)-Cocaine
Work with Cocaine
Similar compounds
Win 3542850370-56-453 % similar
(±)-Homatropine87-00-342 % similar
2-Carbomethoxytropinone36127-17-041 % similar
(-)-Atropine101-31-540 % similar
(±)-Atropine51-55-840 % similar
Homatropine hydrobromide51-56-940 % similar
Methyl benzoate93-58-340 % similar
Hyoscyamine hydrobromide306-03-638 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds