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| CAS No.: | 72135-36-5 |
|---|---|
| Name: | 4-BROMO-2-METHOXYBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8H7BrO3 |
| Molecular Weight: | 231.046 |
| Synonyms: | 4-Bromo-2-methoxybenzoicacid; |
| Density: | 1.625 g/cm3 |
| Melting Point: | 155-159°C |
| Boiling Point: | 318.077 °C at 760 mmHg |
| Flash Point: | 146.168 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 46.53000 |
| LogP: | 2.15590 |
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Specification
This chemical is called Benzoic acid,4-bromo-2-methoxy-, and its systematic name is 4-Bromo-2-methoxybenzoic acid. With the molecular formula of C8H7BrO3, its molecular weight is 231.04. The CAS registry number of this chemical is 72135-36-5. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds.
Other characteristics of the Benzoic acid,4-bromo-2-methoxy- can be summarised as followings: (1)ACD/LogP: 2.46; (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): 14; (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: 1.584; (13)Molar Refractivity: 47.552 cm3; (14)Molar Volume: 142.15 cm3; (15)Polarizability: 18.851×10-24cm3; (16)Surface Tension: 49.247 dyne/cm; (17)Density: 1.625 g/cm3; (18)Flash Point: 146.168 °C; (19)Enthalpy of Vaporization: 59.073 kJ/mol; (20)Boiling Point: 318.077 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1ccc(Br)cc1OC
2.InChI: InChI=1/C8H7BrO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
3.InChIKey: CEZLPETXJOGAKX-UHFFFAOYAA