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| CAS No.: | 57479-70-6 |
|---|---|
| Name: | 4-Chloro-2-methoxybenzoic acid |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C8H7ClO3 |
| Molecular Weight: | 186.595 |
| Synonyms: | o-Anisicacid, 4-chloro- (6CI,7CI);4-Chloro-2-methoxybenzoic acid;4-Chloro-o-anisicacid;2-Methoxy-4-chloro benzoic acid; |
| EINECS: | 260-761-1 |
| Density: | 1.352 g/cm3 |
| Melting Point: | 146-148 ºC |
| Boiling Point: | 314.7 °C at 760 mmHg |
| Flash Point: | 144.1 °C |
| Appearance: | White crystalline powder. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 2.04680 |
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Specification
The CAS registry number of Benzoic acid,4-chloro-2-methoxy- is 57479-70-6. Its EINECS registry number is 260-761-1. The IUPAC name is 4-chloro-2-methoxybenzoic acid. In addition, the molecular formula is C8H7ClO3 and the molecular weight is 186.59. It is also called 2-methoxy-4-chloro benzoic acid. What's more, it is a kind of white to light brown fine crystalline powder and belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids. And it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.48; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): -0.52; (4)ACD/BCF (pH 5.5): 1.05; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.37; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 44.75 cm3; (14)Molar Volume: 137.9 cm3; (15)Polarizability: 17.74 ×10-24cm3; (16)Surface Tension: 47.4 dyne/cm; (17)Density: 1.352 g/cm3; (18)Flash Point: 144.1 °C; (19)Enthalpy of Vaporization: 58.69 kJ/mol; (20)Boiling Point: 314.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000194 mmHg at 25°C.
Uses of Benzoic acid,4-chloro-2-methoxy-: it can be used to get 4-chloro-2-methoxybenzyl alcohol. This reaction will need reagent diborane and solvent tetrahydrofuran. The reaction time is 1.5 hours at reaction temperature of 0 °C. The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(OC)cc(Cl)cc1
(2)InChI: InChI=1/C8H7ClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: UFEYMXHWIHFRBX-UHFFFAOYAL