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| CAS No.: | 4596-39-8 |
|---|---|
| Name: | 4-(2-CHLOROACETAMIDO)BENZOIC ACID |
| Article Data: | 41 |
| Molecular Structure: | |
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| Formula: | C9H8ClNO3 |
| Molecular Weight: | 213.62 |
| Synonyms: | Benzoicacid, 4-[(chloroacetyl)amino]- (9CI);Benzoic acid, p-(2-chloroacetamido)-(6CI,7CI,8CI);4-(2-Chloroacetamido)benzoic acid;4-(Chloroacetylamino)benzoicacid;N-(Chloroacetyl)-4-carboxyaniline;NSC 14830; |
| Density: | 1.458 g/cm3 |
| Melting Point: | 264 °C (dec.)(lit.) |
| Boiling Point: | 468.8 °C at 760 mmHg |
| Flash Point: | 237.3 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 66.40000 |
| LogP: | 1.63510 |
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Specification
The Benzoic acid, 4-[(2-chloroacetyl)amino]-, with the CAS registry number of 4596-39-8, is also known as 4-(Chloroacetylamino)benzoicacid. It belongs to the product categories of C9; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C9H8ClNO3 and molecular weight is 213.62. What's more, its IUPAC name is 4-[(2-Chloroacetyl)amino]benzoic acid.
Physical properties about Benzoic acid, 4-[(2-chloroacetyl)amino]- are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.36; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61 Å2; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 52.3 cm3; (14)Molar Volume: 146.4 cm3; (15)Surface Tension: 62.4 dyne/cm; (16)Density: 1.458 g/cm3; (17)Flash Point: 237.3 °C; (18)Enthalpy of Vaporization: 77.01 kJ/mol; (19)Boiling Point: 468.8 °C at 760 mmHg; (20)Vapour Pressure: 1.37E-09 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of 4-Amino-benzoic acid with Chloroacetyl chloride. This reaction needs reagents NaOAc and K2HPO4. Meanwhile, it needs solvents Acetic acid and CH2Cl2. The reaction time is 16 hours with reaction temperature of 26 °C. The yield is about 95 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 4-(2-Iodo-acetylamino)-benzoic acid at ambient temperature. The reaction needs reagent NaI and solvent Acetone. The reaction time is 24 hours. The yield is about 70 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. 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(Nc1ccc(cc1)C(=O)O)CCl
(2) InChI: InChI=1/C9H8ClNO3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
(3) InChIKey: FNXAWVZXABMYRM-UHFFFAOYAF