Basic information
- Name:
Benzoic acid, 2-amino-,ethyl ester
- Superlist Name:
- Ethyl anthranilate
- CAS No.:
87-25-2
- Molecular Structure:
- Formula:
- C9H11NO2
- Molecular Weight:
- 165.19
- Synonyms:
- Anthranilicacid, ethyl ester (6CI,7CI,8CI);(2-(Ethoxycarbonyl)phenyl)amine;2-(Ethoxycarbonyl)aniline;2-Aminobenzoic acid ethyl ester;2-Carboethoxyaniline;Ethyl 2-aminobenzoate;Ethylo-aminobenzoate;NSC 4146;o-(Ethoxycarbonyl)aniline;
- EINECS:
- 201-735-1
- Density:
- 1.13 g/cm3
- Melting Point:
- 13-15 °C(lit.)
- Boiling Point:
- 264.7 °C at 760 mmHg
- Flash Point:
- 126.5 °C
- Appearance:
- colourless liquid
- Hazard Symbols:
Xi- Risk Codes:
- 36/38
- Safety Description:
- 26-36 Details
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Specification
The IUPAC name of Ethyl anthranilate is ethyl 2-aminobenzoate. With the CAS registry number 87-25-2, it is also named as 2-Aminobenzoic acid ethyl ester. The product's category is Aromatic Esters. Besides, it is colorless liquid with a fruity odor, which should be sealed in dark and dry place. In addition, this chemical is insoluble in water, and incompatible with acids, bases, oxidizing agents. It is stable and combustible.
The other characteristics of this product can be summarized as: (1)EINECS: 201-735-1; (2)ACD/LogP: 2.57; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.57; (5)ACD/LogD (pH 7.4): 2.57; (6)ACD/BCF (pH 5.5): 52.84; (7)ACD/BCF (pH 7.4): 52.87; (8)ACD/KOC (pH 5.5): 595.48; (9)ACD/KOC (pH 7.4): 595.77; (10)H bond acceptors: 3; (11)H bond donors: 2; (12)Freely Rotating Bonds: 4; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 46.89 cm3; (15)Molar Volume: 146.1 cm3; (16)Surface Tension: 44.6 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 126.5 °C; (19)Melting point: 13-15 °C; (20)Enthalpy of Vaporization: 50.26 kJ/mol; (21)Boiling Point: 264.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00954 mmHg at 25 °C.
Preparation of Ethyl anthranilate: this chemical can be prepared by 1H-Benzo[d][1,3]oxazine-2,4-dione and Ethanol.
This reaction needs Na by heating. The yield is 50.2 %.
Uses of Ethyl anthranilate: it can be used as perfuming agents in cosmetics. It is also used in the creation and manufacturing of fragrance and flavor concentrates of all types. Furthermore, it can react with Chloroacetyl chloride to get N-Chloroacetyl-anthranilic acid ethyl ester.
This reaction needs triethylamine and CH2Cl2 for 2 hours. The yield is 90 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to skin and eyes. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCOC(=O)C1=CC=CC=C1N
(2)InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
(3)InChIKey: TWLLPUMZVVGILS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 3750mg/kg (3750mg/kg) | Food and Cosmetics Toxicology. Vol. 14, Pg. 759, 1976. |