5-Acetylsalicylic acid supplier

Name
5-ACETYLSALICYLIC ACID
EINECS 236-037-6
CAS No. 13110-96-8
Article Data18
CAS DataBase
Density 1.366 g/cm³
Solubility
Melting Point 214-216 °C
Formula C₉H₈O₄
Boiling Point 413.007 °C at 760 mmHg
Molecular Weight 180.16
Flash Point 217.732 °C
Transport Information
Appearance
Safety 22
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms Salicylicacid, 5-acetyl- (6CI,7CI,8CI);3-Acetyl-6-hydroxybenzoic acid;4-Hydroxy-3-carboxyacetophenone;5-Acetyl-2-hydroxybenzoic acid;
PSA 74.60000
LogP 1.29300

Synthetic route

: 586-42-5
3-acetylbenzoic acid

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
With oxygen; potassium acetate; palladium diacetate; p-benzoquinone In N,N-dimethyl acetamide at 115℃; under 3800.26 Torr; for 15h;	85%
With oxygen; potassium acetate; p-benzoquinone; palladium diacetate In ISOPROPYLAMIDE at 115℃; under 3800.26 Torr; for 15h; Product distribution / selectivity;	85%

: 50-78-2
aspirin

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
With aluminium trichloride In nitrobenzene for 1h;	82%
With aluminum (III) chloride In neat (no solvent) at 120℃; for 0.333333h;	78%
With aluminium trichloride; nitrobenzene at 60℃;
With aluminium trichloride; nitrobenzene

: 134-55-4
phenyl 2-acetoxybenzoate

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
With carbon disulfide; aluminium trichloride

: 16475-90-4
estere metilico dell'acido 5-acetilsalicilico

: 13110-96-8
5-acetylsalicylic acid

: 75-36-5
acetyl chloride

: 69-72-7
salicylic acid

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
With aluminium trichloride; nitrobenzene
With iron(III) chloride

: 7705-08-0
iron(III) chloride

: 75-36-5
acetyl chloride

: 69-72-7
salicylic acid

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
at 110 - 115℃;

...Expand

: 7446-70-0
aluminium trichloride

: 98-95-3
nitrobenzene

: 50-78-2
aspirin

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
at 60℃;

...Expand

: 75-15-0
carbon disulfide

: 7446-70-0
aluminium trichloride

: 580-02-9
methyl acetylsalicylate

A: 13110-96-8
5-acetylsalicylic acid

B: 69-72-7
salicylic acid

Conditions

Conditions	Yield
anschliessendes Behandeln mit kaltem Wasser;

...Expand

: 75-15-0
carbon disulfide

: 134-55-4
phenyl 2-acetoxybenzoate

2 mol aluminium chloride: 2 mol aluminium chloride

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
anschliessend Behandeln mit kaltem Wasser;

...Expand

: 75-15-0
carbon disulfide

: 7446-70-0
aluminium trichloride

: 134-55-4
phenyl 2-acetoxybenzoate

: 71-43-2
benzene

A: 13110-96-8
5-acetylsalicylic acid

B: 64-19-7
acetic acid

C: 98-86-2
acetophenone

D: 69-72-7
salicylic acid

Conditions

Conditions	Yield
anschliessend Behandeln mit kaltem Wasser;

...Expand

: 7446-70-0
aluminium trichloride

: 134-55-4
phenyl 2-acetoxybenzoate

: 98-95-3
nitrobenzene

A: 13110-96-8
5-acetylsalicylic acid

B: 64-19-7
acetic acid

C: 69-72-7
salicylic acid

D: 108-95-2
phenol

Conditions

Conditions	Yield
anschliessend Behandeln mit kaltem Wasser;

...Expand

: 580-02-9
methyl acetylsalicylate

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: AlCl3; nitrobenzene View Scheme

: 69-72-7
salicylic acid

: 13110-96-8
5-acetylsalicylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 0 - 20 °C 2: aluminum (III) chloride / neat (no solvent) / 0.33 h / 120 °C View Scheme

: 67-56-1
methanol

: 13110-96-8
5-acetylsalicylic acid

: 16475-90-4
estere metilico dell'acido 5-acetilsalicilico

Conditions

Conditions	Yield
With sulfuric acid for 24h; Heating;	96%
With thionyl chloride at 65℃; for 24h; Inert atmosphere;

: 13110-96-8
5-acetylsalicylic acid

: 100-83-4
meta-hydroxybenzaldehyde

: 5-(3-(3-hydroxyphenyl)acryloyl)-2-hydroxybenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water Cooling;	92%

: 13110-96-8
5-acetylsalicylic acid

: 487-70-7
2,4,6-trihydroxybenzaldehyde

: C16H12O7

Conditions

Conditions	Yield
With sodium hydroxide In water Inert atmosphere; Reflux;	87.8%

: 13110-96-8
5-acetylsalicylic acid

: 100-52-7
benzaldehyde

: 33494-94-9
5-(3-phenylacryloyl)-2-hydroxybenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water Cooling;	86%

: 13110-96-8
5-acetylsalicylic acid

: 104-88-1
4-chlorobenzaldehyde

: 33494-95-0
5-(3-(4-chlorophenyl)acryloyl)-2-hydroxybenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water Cooling;	86%

: 13110-96-8
5-acetylsalicylic acid

: 594-31-0, 34716-91-1, 20265-29-6
triphenylantimony dichloride

: bis-(5-acetylsalicylato)triphenylantimony(V)

Conditions

Conditions	Yield
Stage #1: 5-acetylsalicylic acid With sodium methylate In methanol at 20℃; for 1 - 2h; Inert atmosphere; Stage #2: triphenylantimony dichloride In methanol at 20℃; for 24h; Inert atmosphere;	78%

: 13110-96-8
5-acetylsalicylic acid

: 1122-91-4
4-bromo-benzaldehyde

: 5-(3-(4-bromophenyl)acryloyl)-2-hydroxybenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water Cooling;	74%

: 13110-96-8
5-acetylsalicylic acid

: 123-11-5
4-methoxy-benzaldehyde

: 33494-96-1
5-(3-(4-methoxyphenyl)acryloyl)-2-hydroxybenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water Cooling;	73%

: 13110-96-8
5-acetylsalicylic acid

: 67-64-1
acetone

: 6-acetyl-2,2-dimethyl-4H-benzo[d][1,3]dioxin-4-one

Conditions

Conditions	Yield
With trifluoroacetic acid; trifluoroacetic anhydride at 100℃; for 23h; Inert atmosphere; Cooling with ice;	71%

: 13110-96-8
5-acetylsalicylic acid

: 62423-71-6
5-bromoacetyl-2-hydroxy-benzoic acid

Conditions

Conditions	Yield
With 1,4-dioxane dibromide In 1,4-dioxane; diethyl ether for 2h; Ambient temperature;	69%
With copper(ll) bromide In ethyl acetate for 2.5h; Heating;

: 13110-96-8
5-acetylsalicylic acid

: 123-08-0
4-hydroxy-benzaldehyde

: 5-(3-(4-hydroxyphenyl)acryloyl)-2-hydroxybenzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water Cooling;	60%

: 455-14-1
4-trifluoromethylphenylamine

: 13110-96-8
5-acetylsalicylic acid

: C16H12F3NO3

Conditions

Conditions	Yield
With phosphorus trichloride In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 3h;	41.2%
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃;

: 608-05-9
5-methyl-indole-2,3-dione

: 13110-96-8
5-acetylsalicylic acid

: 2-(3-carboxy-4-hydroxy-phenyl)-6-methyl-quinoline-4-carboxylic acid

Conditions

Conditions	Yield
With potassium hydroxide

: 64-17-5
ethanol

: 13110-96-8
5-acetylsalicylic acid

: 16475-93-7
5-acetyl-2-hydroxybenzoic acid ethyl ester

Conditions

Conditions	Yield
With sulfuric acid

: 13110-96-8
5-acetylsalicylic acid

: 51-27-4
5-ethyl-2-hydroxy-benzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; amalgamated zinc

: 13110-96-8
5-acetylsalicylic acid

: 2-hydroxy-5-(1-hydroxyimino-ethyl)-benzoic acid

Conditions

Conditions	Yield
With ethanol; hydroxylamine

: 13110-96-8
5-acetylsalicylic acid

: 16475-98-2
2-hydroxy-5-(1-semicarbazono-ethyl)-benzoic acid

: 13110-96-8
5-acetylsalicylic acid

: 99-93-4
4-Hydroxyacetophenone

Conditions

Conditions	Yield
With calcium oxide bei der Destillation;

: 13110-96-8
5-acetylsalicylic acid

: 91-56-5
indole-2,3-dione

: 525-48-4
aristolochic acid

Conditions

Conditions	Yield
With water; potassium carbonate
With calcium hydroxide; water
With potassium hydroxide

: 13110-96-8
5-acetylsalicylic acid

: 87-48-9
5-Bromo-1H-indole-2,3-dione

: 6-bromo-2-(3-carboxy-4-hydroxy-phenyl)-quinoline-4-carboxylic acid

Conditions

Conditions	Yield
With potassium hydroxide

: 13110-96-8
5-acetylsalicylic acid

: 100-52-7
benzaldehyde

: 33494-94-9
5-trans-cinnamoyl-2-hydroxy-benzoic acid

Conditions

Conditions	Yield
With potassium hydroxide
With potassium hydroxide

: 13110-96-8
5-acetylsalicylic acid

: 90-02-8
salicylaldehyde

: 2-hydroxy-5-(2-hydroxy-trans-cinnamoyl)-benzoic acid

Conditions

Conditions	Yield
With potassium hydroxide

: 13110-96-8
5-acetylsalicylic acid

: 79-11-8
chloroacetic acid

: 5-acetyl-2-carboxymethoxy-benzoic acid

Conditions

Conditions	Yield
With potassium hydroxide

: 13110-96-8
5-acetylsalicylic acid

: 100-63-0
phenylhydrazine

: 93733-65-4
2-hydroxy-5-(1-phenylhydrazono-ethyl)-benzoic acid

Conditions

Conditions	Yield
With ethanol

: 13110-96-8
5-acetylsalicylic acid

: 77-78-1
dimethyl sulfate

: 68535-61-5
3-carboxy-4-methoxy-acetophenone

Conditions

Conditions	Yield
With sodium hydroxide

5-Acetylsalicylic acid Specification

The IUPAC name of 5-Acetylsalicylic acid is 5-acetyl-2-hydroxybenzoic acid. With the CAS registry number 13110-96-8, it is also named as Benzoic acid, 5-acetyl-2-hydroxy-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het. It is white solid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.86; (4)ACD/LogD (pH 7.4): -0.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 45.09 cm³; (14)Molar Volume: 131.9 cm³; (15)Polarizability: 17.87×10^-24 cm³; (16)Surface Tension: 61.6 dyne/cm; (17)Enthalpy of Vaporization: 70.19 kJ/mol; (18)Vapour Pressure: 1.46E-07 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 11; (21)Exact Mass: 180.042259; (22)MonoIsotopic Mass: 180.042259; (23)Topological Polar Surface Area: 74.6; (24)Heavy Atom Count: 13; (25)Complexity: 224.

Preparation of 5-Acetylsalicylic acid: It can be obtained by 2-acetoxy-benzoic acid. This reaction needs reagents aluminium chloride and nitrobenzene at the temperature of 60°C.

Uses of 5-Acetylsalicylic acid: It can react with methanol to get 5-acetyl-2-hydroxy-benzoic acid methyl ester. This reaction needs reagent H₂SO₄. The reaction time is 24 hours. The yield is 96%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed, so people should not breathe dust.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(ccc1O)C(=O)C
2. InChI:InChI=1/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)
3. InChIKey:NZRDKNBIPVLNHA-UHFFFAOYAG

Product Name

5-ACETYLSALICYLIC ACID

Synthetic route

5-Acetylsalicylic acid Specification

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