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| CAS No.: | 99-64-9 |
|---|---|
| Name: | 3-(Dimethylamino)benzoic acid |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | Benzoicacid, m-(dimethylamino)- (6CI,7CI,8CI);3-(N,N-Dimethylamino)benzoic acid;N,N-Dimethyl-3-aminobenzoic acid;N,N-Dimethyl-3-carboxyaniline;NSC 7197;m-(Dimethylamino)benzoic acid;m-(N,N-Dimethylamino)benzoic acid; |
| EINECS: | 202-775-2 |
| Density: | 1.18 g/cm3 |
| Melting Point: | 148-150 °C(lit.) |
| Boiling Point: | 323.8 °C at 760 mmHg |
| Flash Point: | 149.6 °C |
| Solubility: | Soluble in methanol (50 mg/ml). Insoluble in water. |
| Appearance: | light yellow to yellow-beige crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.54000 |
| LogP: | 1.45080 |
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Specification
The Benzoic acid,3-(dimethylamino)-, with the CAS registry number 99-64-9, is also known as m-(N,N'-Dimethylamino) benzoic acid. It belongs to the product categories of Industrial/Fine Chemicals; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives; Chromogenic; Detection;Enzyme Substrates. Its EINECS number is 202-775-2. This chemical's molecular formula is C9H11NO2 and formula weight is 165.19. What's more, its IUPAC name is called 3-(dimethylamino)benzoic acid. This chemical is light yellow to yellow-beige crystalline powder.
Physical properties of Benzoic acid,3-(dimethylamino)-: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 1.44; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 47.49 cm3; (14)Molar Volume: 139.9 cm3; (15)Surface Tension: 49.6 dyne/cm; (16)Density: 1.18 g/cm3; (17)Melting Point: 148-150 °C(lit.); (18)Flash Point: 149.6 °C; (19)Enthalpy of Vaporization: 59.72 kJ/mol; (20)Boiling Point: 323.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000105 mmHg at 25°C.
Preparation of Benzoic acid,3-(dimethylamino)-: this chemical can be prepared by paranitrobenzoic acid. This reaction will need reductant NaCl, H2O, Fe. The intermediate product is PABA. Then transit PABA through the active carbon and filter and acidify with hydrochloric acid then obtaine the Benzoic acid,3-(dimethylamino)-.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)C1=CC=CC(=C1)C(=O)O
(2)InChI: InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
(3)InChIKey: NEGFNJRAUMCZMY-UHFFFAOYSA-N