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5-Acetylsalicylamide

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Name

5-Acetylsalicylamide

EINECS 254-830-5
CAS No. 40187-51-7 Density 1.297 g/cm3
PSA 80.39000 LogP 1.39400
Solubility N/A Melting Point 220-222 °C(lit.)
Formula C9H9NO3 Boiling Point 376.3 °C at 760 mmHg
Molecular Weight 179.175 Flash Point 181.4 °C
Transport Information N/A Appearance cream to beige powder
Safety 26-36-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 40187-51-7 (5-Acetylsalicylamide) Hazard Symbols HarmfulXn
Synonyms

5-Acetyl-2-hydroxy-benzamide;Benzamide, 5-acetyl-2-hydroxy-;

Article Data 6

5-Acetylsalicylamide Synthetic route

75-36-5

acetyl chloride

65-45-2

salicylamide

40187-51-7

5-acetylsalicylamide

Conditions
ConditionsYield
With aluminum (III) chloride In nitromethane; dichloromethane at 0 - 20℃; Friedel-Crafts Acylation;95%
With aluminum (III) chloride; sodium chloride at 140℃; for 0.666667h; Temperature; Reagent/catalyst;92.2%
Stage #1: salicylamide With aluminum (III) chloride; sodium chloride In water at 180℃; for 3h;
Stage #2: acetyl chloride In water at 180℃; for 4h;
88.5%
With aluminium trichloride
5663-71-8

O-acetylsalicylamide

40187-51-7

5-acetylsalicylamide

Conditions
ConditionsYield
With aluminium trichloride

(3-Carbamoyl-4-hydroxy-benzyl)-carbamic acid tert-butyl ester

40187-51-7

5-acetylsalicylamide

40187-51-7

5-acetylsalicylamide

2550-36-9

(bromomethylcyclohexane)

189393-76-8

5-acetyl-2-(cyclohexylmethoxy)benzamide

Conditions
ConditionsYield
Stage #1: 5-acetylsalicylamide With caesium carbonate In methanol; water for 0.5h; Metallation;
Stage #2: Cyclohexylmethyl bromide In N,N-dimethyl-formamide at 90℃; for 42h; Alkylation;
98%
40187-51-7

5-acetylsalicylamide

100-39-0

benzyl bromide

75637-30-8

5-acetyl-2-(phenylmethoxy)benzamide

Conditions
ConditionsYield
With potassium carbonate In acetonitrile Reflux;98%
With potassium carbonate In acetonitrile Reflux;98%
With sodium methylate In methanol80%
40187-51-7

5-acetylsalicylamide

54209-84-6

5-acetylbenzo[d]oxazol-2(3H)-one

Conditions
ConditionsYield
With [bis(acetoxy)iodo]benzene; potassium hydroxide In methanol at 0℃; for 1.08333h; Hofmann Rearrangement;89%
40187-51-7

5-acetylsalicylamide

459-57-4

4-fluorobenzaldehyde

(E)-5-(3-(4-fluorophenyl)acryloyl)-2-hydroxybenzamide

Conditions
ConditionsYield
With thionyl chloride In ethanol at 25℃; for 14h;83%
With thionyl chloride In ethanol at 25℃; for 24h; Claisen-Schmidt Condensation;
40187-51-7

5-acetylsalicylamide

73866-23-6

5-(2-bromoacetyl)-2-hydroxybenzamide

Conditions
ConditionsYield
With hydrogen bromide; bromine In ethyl acetate at 5 - 10℃; for 18h;69.4%
With phenyltrimethylammonium tribromide In methanol; dichloromethane at 20℃;29%
Stage #1: 5-acetylsalicylamide With copper(I) bromide In ethyl acetate under 760.014 Torr; Inert atmosphere;
Stage #2: under 760.014 Torr;
40187-51-7

5-acetylsalicylamide

77-76-9

2,2-dimethoxy-propane

142167-24-6

6-Acetyl-2,2-dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one

Conditions
ConditionsYield
With toluene-4-sulfonic acid In acetone Heating;36%
40187-51-7

5-acetylsalicylamide

106-93-4

ethylene dibromide

C11H12BrNO3

Conditions
ConditionsYield
With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In ethyl acetate Reflux;35%

5-Acetylsalicylamide Specification

The CAS register number of 5-Acetylsalicylamide is 40187-51-7. The IUPAC name is 5-acetyl-2-hydroxybenzamide. In addition, the molecular formula is C9H9NO3 and the molecular weight is 179.17. It also can be called as benzamide, 5-acetyl-2-hydroxy-. What's more, it belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it should be stored in sealed container, and put them in a cool and dry place.

Physical properties about 5-Acetylsalicylamide are: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): 1.58; (3)ACD/LogD (pH 7.4): 0.63; (4)ACD/BCF (pH 5.5): 9.15; (5)ACD/BCF (pH 7.4): 1.01; (6)ACD/KOC (pH 5.5): 164.52; (7)ACD/KOC (pH 7.4): 18.22; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61Å2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 47.09 cm3; (14)Molar Volume: 138 cm3; (15)Polarizability: 18.66x10-24cm3; (16)Surface Tension: 58.4 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 181.4 °C; (19)Enthalpy of Vaporization: 64.84 kJ/mol; (20)Boiling Point: 376.3 °C at 760 mmHg; (21)Vapour Pressure: 3.38E-06 mmHg at 25°C.

Uses of 5-Acetylsalicylamide: this chemical can be used as pharmaceutical intermediates. In addition, it can be used to produce 6-acetyl-2,2-dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one with 2,2-dimethoxy-propane. This reaction will need reagent p-TsOH*H2O and solvent acetone. The yield is about 36% by heating.

5-Acetylsalicylamide can be used to produce 6-acetyl-2,2-dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one with 2,2-dimethoxy-propane

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(ccc1O)C(=O)C)N
(2)InChI: InChI=1/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
(3)InChIKey: LWAQTCWTCCNHJR-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1700mg/kg (1700mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 39, 1990.

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