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| CAS No.: | 3438-16-2 |
|---|---|
| Name: | 5-Chloro-2-methoxybenzoic acid |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C8H7ClO3 |
| Molecular Weight: | 186.595 |
| Synonyms: | o-Anisicacid, 5-chloro- (6CI,7CI,8CI);2-Methoxy-5-chlorobenzoic acid;5-Chloro-o-anisic acid; |
| EINECS: | 222-343-7 |
| Density: | 1.352 g/cm3 |
| Melting Point: | 98-100 °C(lit.) |
| Boiling Point: | 309.4 °C at 760 mmHg |
| Flash Point: | 140.9 °C |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39-36 |
| PSA: | 46.53000 |
| LogP: | 2.04680 |
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Specification
The Benzoic acid, 5-chloro-2-methoxy-, with the CAS registry number of 3438-16-2, is also known as 2-Methoxy-5-chlorobenzoic acid and 5-Chloro-2-anisic acid. It belongs to the product categories of Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; (Intermediate of Glibenclamide); Miscellaneous; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Chlorine Compounds. Its EINECS registry number is 222-343-7. This chemical's molecular formula is C8H7ClO3 and molecular weight is 186.59. What's more, its IUPAC name is 5-Chloro-2-methoxybenzoic acid. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.
Physical properties about Benzoic acid, 5-chloro-2-methoxy- are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): -0.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.48; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 44.75 cm3; (15)Molar Volume: 137.9 cm3; (16)Polarizability: 17.74×10-24 cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.352 g/cm3; (19)Flash Point: 140.9 °C; (20)Enthalpy of Vaporization: 58.09 kJ/mol; (21)Boiling Point: 309.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000276 mmHg at 25 °C; (23)Melting Point: 98-100 °C(lit. ).
Preparation: this chemical is prepared by Salicylic acid through chlorination and methylation. This reaction needs three steps, the reaction conditions are 1.)55-80 °C, Cl2; 2.)NaOH aq., Dimethyl sulfate; pH=10-12,26-35 °C, 8h; 3.)15% HCl, pH=2-3.
Uses: it is used to produce other chemicals. For example, it is used to produce 5-Chloro-2-methoxy-N-(9-benzyl-9-azabicyclo[3. 3. 1]nonan-3b-yl)benzamide. This reaction needs reagents Ethyl chloroformate and Et3N. Meanwhile, it needs solvents CH2Cl2. This reaction needs two steps, the reaction conditions are 1.)45 min, 0 °C; 2.)2h, 20 °C. The yield is about 75 %.
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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, gloves 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: Clc1cc(c(OC)cc1)C(=O)O
(2) InChI: InChI=1/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
(3) InChIKey: HULDRQRKKXRXBI-UHFFFAOYAC