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| CAS No.: | 587-48-4 |
|---|---|
| Name: | 3-ACETAMIDOBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C9H9NO3 |
| Molecular Weight: | 179.175 |
| Synonyms: | Benzoicacid, m-acetamido- (6CI,7CI,8CI);1-Acetylamino-3-carboxybenzene;3-Acetamidobenzoic acid;3-Acetylaminobenzoic acid;NSC 4001;m-Acetylaminobenzoic acid; |
| EINECS: | 209-600-9 |
| Density: | 1.326 g/cm3 |
| Melting Point: | 247-252 °C |
| Boiling Point: | 444.1 °C at 760 mmHg |
| Flash Point: | 222.4 °C |
| Appearance: | beige powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 66.40000 |
| LogP: | 1.41620 |
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Specification
This chemical is called Benzoic acid, 3-(acetylamino)-, and it can also be named as 3-(Acetylamino)benzoic acid. With the CAS registry number of 587-48-4, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. Additionally, this chemical is beige powder. It should be sealed in the cool and dry place.
Other characteristics of the Benzoic acid, 3-(acetylamino)- can be summarised as followings: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -1.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 47.45 cm3; (15)Molar Volume: 135 cm3; (16)Polarizability: 18.81×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 222.4 °C; (20)Enthalpy of Vaporization: 73.97 kJ/mol; (21)Boiling Point: 444.1 °C at 760 mmHg; (22)Vapour Pressure: 1.15E-08 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-(acetylamino)- could be obtained by the reactant of acetic acid m-toluidide. This reaction needs the reagents of water and calcium permanganate. In addition, this reaction should be taken at the temperature of 95 °C.
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Uses of this chemical: The 5-acetylamino-2-nitro-benzoic acid could be obtained by the reactant of 3-acetylamino-benzoic acid. This reaction needs the reagents of sulfuric acid monohydrate, nitric acid.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting 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(Nc1cc(ccc1)C(=O)O)C
2.InChI: InChI=1/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
3.InChIKey: RGDPZMQZWZMONQ-UHFFFAOYAO