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| CAS No.: | 166530-78-5 |
|---|---|
| Name: | 5-BROMO-2-METHOXYBENZYLAMINE |
| Molecular Structure: | |
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| Formula: | C8H10BrNO |
| Molecular Weight: | 216.077 |
| Synonyms: | 5-BROMO-2-METHOXYBENZYLAMINE;(5-bromo-2-methoxyphenyl)methanamine;5-BROMO-2-METHOXYBENZYLAMIN;5-Bromo-2-methoxy-benzenemethanamine |
| Density: | 1.444 g/cm3 |
| Boiling Point: | 282.9 °C at 760 mmHg |
| Flash Point: | 124.9 °C |
| PSA: | 35.25000 |
| LogP: | 2.61670 |
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Specification
The Benzenemethanamine,5-bromo-2-methoxy- is an organic compound with the foemula C8H10BrNO. The IUPAC name of this chemical is (5-bromo-2-methoxyphenyl)methanamine. With the CAS registry number 166530-78-5, it is also named as 5-Bromo-2-methoxybenzylamine. The product's categories are Anilines, Aromatic Amines and Nitro Compounds. In addition, the molecular weight is 216.08.
The other characteristics of Benzenemethanamine,5-bromo-2-methoxy- can be summarized as: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.47; (4)#H bond acceptors: 2; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 35.25 Å2; (8)Index of Refraction: 1.569; (9)Molar Refractivity: 49.07 cm3; (10)Molar Volume: 149.6 cm3; (11)Polarizability: 19.45×10-24 cm3; (12)Surface Tension: 41.7 dyne/cm; (13)Density: 1.444 g/cm3; (14)Flash Point: 124.9 °C; (15)Enthalpy of Vaporization: 52.18 kJ/mol; (16)Boiling Point: 282.9 °C at 760 mmHg; (17)Vapour Pressure: 0.00326 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Exact Mass: 214.994577; (20)MonoIsotopic Mass: 214.994577; (21)Topological Polar Surface Area: 35.2; (22)Heavy Atom Count: 11; (23)Formal Charge: 0; (24)Complexity: 121.
People can use the following data to convert to the molecule structure.
1. SMILES:COc1ccc(cc1CN)Br
2. InChI:InChI=1/C8H10BrNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3
3. InChIKey:ODAOIEZTCKINBJ-UHFFFAOYAT
4. Std. InChI:InChI=1S/C8H10BrNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3
5. Std. InChIKey:ODAOIEZTCKINBJ-UHFFFAOYSA-N