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| CAS No.: | 176548-72-4 |
|---|---|
| Name: | 3-FLUORO-5-METHOXYBENZOIC ACID 98 |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H7FO3 |
| Molecular Weight: | 170.14 |
| Synonyms: | 3-Fluoro-5-methoxybenzoicacid; |
| Density: | 1.307 g/cm3 |
| Melting Point: | 130-133 °C |
| Boiling Point: | 278.379 °C at 760 mmHg |
| Flash Point: | 122.16 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant/Keep Cold; Xi:Irritant/Keep Cold; |
| PSA: | 46.53000 |
| LogP: | 1.53250 |
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Specification
The Benzoic acid, 3-fluoro-5-methoxy-, with the CAS registry number 176548-72-4, is also known as 3-Bromo-5-fluorobenzoic acid. It belongs to the product categories of Blocks; Carboxes; Fluoro Compounds. This chemical's molecular formula is C8H7FO3 and molecular weight is 170.1383. What's more, its systematic name is 3-Fluoro-5-methoxybenzoic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes. Besides, it must be kept in cold storage.
Physical properties about Benzoic acid, 3-fluoro-5-methoxy- are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8; (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: 46.53 Å2; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 39.855 cm3; (14)Molar Volume: 130.175 cm3; (15)Polarizability: 15.8×10-24 cm3; (16)Surface Tension: 42.923 dyne/cm; (17)Density: 1.307 g/cm3; (18)Flash Point: 122.16 °C; (19)Enthalpy of Vaporization: 54.609 kJ/mol; (20)Boiling Point: 278.379 °C at 760 mmHg; (21)Vapour Pressure: 0.002 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(cc(OC)c1)C(O)=O
(2) InChI: InChI=1/C8H7FO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
(3) InChIKey: WUHJSLPINVJGPW-UHFFFAOYAP