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| CAS No.: | 5429-28-7 |
|---|---|
| Name: | 4-DIETHYLAMINOBENZOIC ACID |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C11H15NO2 |
| Molecular Weight: | 193.246 |
| Synonyms: | Benzoicacid, p-(diethylamino)- (6CI,7CI,8CI);4-N,N-Diethylaminobenzoic acid;NSC 14115;p-(Diethylamino)benzoic acid;p-N,N-Diethylaminobenzoic acid; |
| EINECS: | 226-582-8 |
| Density: | 1.117 g/cm3 |
| Melting Point: | 192-193 °C |
| Boiling Point: | 340.8 °C a t760 mmHg |
| Flash Point: | 159.9 °C |
| Appearance: | light green fine crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 40.54000 |
| LogP: | 2.23100 |
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- Total:37 Page 1 of 1 1
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Specification
The CAS registry number of Benzoic acid,4-(diethylamino)- is 5429-28-7. Its EINECS registry number is 226-582-8. The IUPAC name is 4-(diethylamino)benzoic acid. In addition, the molecular formula is C11H15NO2 and the molecular weight is 193.24. What's more, it is a kind of light green fine crystalline powder and belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives.
Physical properties about this chemical are: (1)ACD/LogP: 3.37; (2)ACD/LogD (pH 5.5): 2.45; (3)ACD/LogD (pH 7.4): 1.04; (4)ACD/BCF (pH 5.5): 25.81; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 194.91; (7)ACD/KOC (pH 7.4): 7.55; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 56.76 cm3; (14)Molar Volume: 172.9 cm3; (15)Polarizability: 22.5 ×10-24cm3; (16)Surface Tension: 46.2 dyne/cm; (17)Density: 1.117 g/cm3; (18)Flash Point: 159.9 °C; (19)Enthalpy of Vaporization: 61.67 kJ/mol; (20)Boiling Point: 340.8 °C at 760 mmHg; (21)Vapour Pressure: 3.25E-05 mmHg at 25°C.
Uses of Benzoic acid,4-(diethylamino)-: it can react with 1-methanesulfonyl-1H-benzotriazole to get benzotriazol-1-yl-(4-diethylamino-phenyl)-methanone. This reaction will need reagent triethylamine and solvent tetrahydrofuran. The yield is about 85% by heating.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and eye/face protection. In case of contact 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(O)c1ccc(N(CC)CC)cc1
(2)InChI: InChI=1/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
(3)InChIKey: LNYTUARMNSFFBE-UHFFFAOYAP