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| CAS No.: | 2345-34-8 |
|---|---|
| Name: | 4-Acetoxybenzoic acid |
| Article Data: | 141 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H8O4 |
| Molecular Weight: | 180.16 |
| Synonyms: | Benzoicacid, p-hydroxy-, acetate (6CI,7CI,8CI);4-(Acetyloxy)benzoic acid;4-Carboxyphenyl acetate;NSC 11340;p-Acetoxybenzoicacid;p-Acetyloxybenzoic acid;p-Carboxyphenyl acetate;p-Hydroxybenzoic acidacetate; |
| EINECS: | 219-066-9 |
| Density: | 1.291 g/cm3 |
| Melting Point: | 190-194 °C(lit.) |
| Boiling Point: | 325.705 °C at 760 mmHg |
| Flash Point: | 133.208 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36-37/39 |
| PSA: | 63.60000 |
| LogP: | 1.31010 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
| Conditions | Yield |
|---|---|
| With pyridine In tetrahydrofuran; toluene at 0 - 20℃; for 16h; | 100% |
| With Sulfate; titanium(IV) oxide In cyclohexane at 81℃; for 0.166667h; | 98% |
| With lanthanum(III) nitrate at 20℃; for 0.333333h; | 97% |
- 24262-66-6
methyl 4-acetoxybenzoate
- 2345-34-8
4-acetyloxy-benzoic acid
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 99% |
| Conditions | Yield |
|---|---|
| With pyridine In tetrahydrofuran for 1h; Cooling with ice; | 98.6% |
| In cyclohexane at 30 - 40℃; for 2h; Concentration; | 97% |
| In pyridine at 0 - 20℃; for 1.58333h; | 82.3% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide at 20℃; for 0.5h; | 94% |
| With oxygen; C34H4F60NiO4 In toluene at 64℃; under 760 Torr; for 12h; | 74% |
| With oxygen; acetic anhydride; butyraldehyde; cobalt(II) chloride In acetonitrile Ambient temperature; | 62% |
| In water at 25℃; Rate constant; xanthine oxidase; also in aerosol OT/isooctane system; |
| Conditions | Yield |
|---|---|
| With oxygen; CoCl2 In 1,2-dichloro-ethane at 25℃; | 93% |
| With oxygen; cobalt(II) chloride In 1,2-dichloro-ethane at 25℃; for 20h; | 93% |
- 24262-66-6
methyl 4-acetoxybenzoate
A
- 2345-34-8
4-acetyloxy-benzoic acid
B
- 99-76-3
methyl 4-hydroxylbenzoate
| Conditions | Yield |
|---|---|
| With 1-methyl-pyrrolidin-2-one; potassium carbonate; 2-amino-benzenethiol at 100℃; for 0.75h; Hydrolysis; | A 7% B 93% |
| Conditions | Yield |
|---|---|
| With acetic acid | A 92% B n/a |
- 2345-34-8
4-acetyloxy-benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydrogen sulfate; silica gel In dichloromethane at 20℃; for 5.5h; | 89% |
- 757965-23-4
4-O-acetylbenzaldehyde oxime
- 2345-34-8
4-acetyloxy-benzoic acid
| Conditions | Yield |
|---|---|
| With [hydroxy(tosyloxy)iodo]benzene; water In dimethyl sulfoxide at 20℃; for 24h; | 89% |
| Conditions | Yield |
|---|---|
| With Oxone; 2-iodo-3,4,5,6-tetramethylbenzoic acid In water; acetonitrile for 19h; | 88% |
| With tert.-butylhydroperoxide In water at 50℃; for 12h; Sealed tube; Green chemistry; | 80% |
| With Oxone; mesoporous silicate MCM-48 - osmium In N,N-dimethyl-formamide at 25℃; for 3h; | 75% |
| With ammonium thiocyanate; oxygen In acetic acid at 25℃; for 8h; | 30% |
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Specification
The 4-Acetoxybenzoic acid, with the CAS registry number 2345-34-8, is also known as p-Carboxyphenyl acetate. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acids (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Aldehydes; C9; Carbonyl Compounds. Its EINECS number is 223-903-3. This chemical's molecular formula is C9H8O4 and molecular weight is 180.16. What's more, its systematic name is Ethyl hydrazinecarboxylate. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of 4-Acetoxybenzoic acid are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): -1.46; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.34; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 44.524 cm3; (15)Molar Volume: 139.592 cm3; (16)Polarizability: 17.651×10-24cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.291 g/cm3; (19)Flash Point: 133.208 °C; (20)Enthalpy of Vaporization: 59.944 kJ/mol; (21)Boiling Point: 325.705 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 4-Acetoxybenzoic acid: this chemical can be prepared by 4-acetoxy-benzaldehyde at the ambient temperature. This reaction will need reagents n-butanal, O2, acetic anhydride and solvent acetonitril. This reaction will also need catalyst cobalt(II) chloride. The yield is about 62%.
Uses of 4-Acetoxybenzoic acid: it can be used to produce 4-acetoxy-benzoyl chloride by heating. It will need reagent SOCl2 with the reaction time of 2.5 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C(=O)O)C
(2)Std. InChI: InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
(3)Std. InChIKey: GDBUZIKSJGRBJP-UHFFFAOYSA-N