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| CAS No.: | 85-54-1 |
|---|---|
| Name: | 2-(4-Chloro-3-nitrobenzoyl)benzoic acid |
| Molecular Structure: | |
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| Formula: | C14H8ClNO5 |
| Molecular Weight: | 305.674 |
| Synonyms: | Benzoicacid, o-(4-chloro-3-nitrobenzoyl)- (7CI,8CI);2-(3-Nitro-4-chlorobenzoyl)benzoic acid;2-(4-Chloro-3-nitrobenzoyl)benzoicacid;2-(4'-Chloro-3'-nitrobenzoyl)benzoic acid;2-[(4-Chloro-3-nitrophenyl)carbonyl]benzoic acid;3'-Nitro-4'-chlorobenzoylbenzoic acid;4-Chloro-3-nitrobenzophenone-2'-carboxylic acid;NSC 15366; |
| EINECS: | 201-613-8 |
| Density: | 1.499 g/cm3 |
| Melting Point: | 198-201 °C |
| Boiling Point: | 548.4 °C at 760 mmHg |
| Flash Point: | 285.4 °C |
| Appearance: | crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 100.19000 |
| LogP: | 3.70060 |
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Specification
The IUPAC name of 2-(4-Chloro-3-nitrobenzoyl)benzoic acid is 2-(4-chloro-3-nitrobenzoyl)benzoic acid. With the CAS registry number 85-54-1, it is also named as Benzoic acid, 2-(4-chloro-3-nitrobenzoyl)-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids; C13 to C42+; Carbonyl Compounds; Carboxylic Acids. Besides, it should be stored in sealed, cool and dry place. In addition, its molecular formula is C14H8ClNO5 and molecular weight is 305.67.
The other characteristics of this product can be summarized as: (1)EINECS: 201-613-8; (2)ACD/LogP: 2.65; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.36; (5)ACD/LogD (pH 7.4): -0.47; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 3.37; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 6; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 74.41 cm3; (15)Molar Volume: 203.8 cm3; (16)Surface Tension: 65.6 dyne/cm; (17)Density: 1.499 g/cm3; (18)Flash Point: 285.4 °C; (19)Melting Point: 198-201 °C; (20)Enthalpy of Vaporization: 87.13 kJ/mol; (21)Boiling Point: 548.4 °C at 760 mmHg; (22)Vapour Pressure: 7.37E-13 mmHg at 25 °C.
Preparation and Uses of 2-(4-Chloro-3-nitrobenzoyl)benzoic acid: this chemical can be prepared by the nitration of 2-(4-Chlorobenzoyl)benzoic acid. Furthermore, this chemical can be used as intermediate of pharmaceutical and dyes. Similarly, it can be used to produce Chlorthalidone, Vat Blue BC.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(ccc1Cl)C(=O)c2ccccc2C(=O)O
(2)InChI: InChI=1/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
(3)InChIKey: RITAQDHCJBLSSL-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
(5)Std. InChIKey: RITAQDHCJBLSSL-UHFFFAOYSA-N