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| CAS No.: | 18699-02-0 |
|---|---|
| Name: | Actarit |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C10H11NO3 |
| Molecular Weight: | 193.202 |
| Synonyms: | Aceticacid, (p-acetamidophenyl)- (6CI,8CI);(4-Acetamidophenyl)acetic acid;2-(4-Acetamidophenyl)acetic acid;4-(Acetylamino)benzeneacetic acid;4-(Acetylamino)phenylacetic acid;4-(N-Acetylamino)phenylacetic acid;MS 932;NSC 170317;p-Acetamidophenylacetic acid; |
| EINECS: | 242-511-3 |
| Density: | 1.288 g/cm3 |
| Melting Point: | 173-175 °C |
| Boiling Point: | 449.1 °C at 760 mmHg |
| Flash Point: | 225.4 °C |
| Appearance: | crystalline solid |
| Hazard Symbols: |
 C
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| Risk Codes: | R34 |
| Safety: | 24/25 |
| PSA: | 66.40000 |
| LogP: | 1.34510 |
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Specification
The Benzeneaceticacid, 4-(acetylamino)-, with the CAS registry number 18699-02-0, is also known as p-Acetamidophenylacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 242-511-3. This chemical's molecular formula is C10H11NO3 and formula weight is 193.2. What's more, its IUPAC name is 2-(4-acetamidophenyl)acetic acid. Its Classification Code are: (1)Antirheumatic Agents; (2)Drug/Therapeutic Agent; (3)Reproductive Effect.
Physical properties of Benzeneaceticacid, 4-(acetylamino)- are: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.79; (4)ACD/LogD (pH 7.4): -2.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.64; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 51.63 cm3; (15)Molar Volume: 149.9 cm3; (16)Surface Tension: 55.5 dyne/cm; (17)Density: 1.288 g/cm3; (18)Flash Point: 225.4 °C; (19)Enthalpy of Vaporization: 74.58 kJ/mol; (20)Boiling Point: 449.1 °C at 760 mmHg; (21)Vapour Pressure: 7.52E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by (4-amino-phenyl)-acetic acid. This reaction will need reagent Na2CO3 and solvent ethanol, H2O. The reaction time is 30 min. The yield is about 81%.
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Use of Benzeneaceticacid, 4-(acetylamino)-: it can be used to produce (4-acetylamino-phenyl)-acetic acid vinyl ester by heating. It will need reagent Hg(OAc)2, H2SO4 with reaction time of 6 hours. The yield is about 75%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC1=CC=C(C=C1)CC(=O)O
(2)InChI: InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
(3)InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
The toxicity data is as follows:
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