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| CAS No.: | 37908-96-6 |
|---|---|
| Name: | 3-CHLORO-4-METHOXYBENZOIC ACID |
| Article Data: | 40 |
| Molecular Structure: | |
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|
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| Formula: | C8H7ClO3 |
| Molecular Weight: | 186.595 |
| Synonyms: | 3-Chloro-p-anisic acid; |
| EINECS: | 253-708-9 |
| Density: | 1.353 g/cm3 |
| Melting Point: | 216-218 °C(lit.) |
| Boiling Point: | 304.848 °C at 760 mmHg |
| Flash Point: | 138.167 °C |
| Hazard Symbols: |
 Xn;  N
|
| Risk Codes: | 22-50 |
| Safety: | 60-61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 46.53000 |
| LogP: | 2.04680 |
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Specification
The Benzoic acid,3-chloro-4-methoxy-, with CAS registry number 37908-96-6, belongs to the following product categories: (1)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; (2)Acids & Esters; (3)Anisoles, Alkyloxy Compounds & Phenylacetates; (4)Chlorine Compounds. It has the systematic name of 3-chloro-4-methoxybenzoic acid. And the chemical formula of this chemical is C8H7ClO3. What's more, its EINECS is 253-708-9.
Physical properties of Benzoic acid,3-chloro-4-methoxy-: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 3.8; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35.99; (8)ACD/KOC (pH 7.4): 1.11; (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: 17.74×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.352 g/cm3; (19)Flash Point: 138.2 °C; (20)Enthalpy of Vaporization: 57.57 kJ/mol; (21)Boiling Point: 304.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000373 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-methoxy-benzoic acid. This reaction will need reagents aq. NaOH solution, aqueous sodium hypochlorite solution.
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Uses of Benzoic acid,3-chloro-4-methoxy-: it can be used to produce 3-chloro-4-methoxy-benzyl alcohol. This reaction will need reagent BH3 and solvent tetrahydrofuran. The reaction time is 2 hour(s). The yield is about 98%.
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When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,3-chloro-4-methoxy- is harmful by inhalation. And this chemical is very toxic to aquatic organisms, so avoid release it to the environment. Refer to special instructions / safety data sheets. This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1OC)C(=O)O
(2)InChI: InChI=1/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: IBCQUQXCTOPJOD-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
(5)Std. InChIKey: IBCQUQXCTOPJOD-UHFFFAOYSA-N