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Name |
Benzoicacid, 2-amino-6-bromo-, methyl ester |
EINECS | N/A |
CAS No. | 135484-78-5 | Density | 1.578 g/cm3 |
PSA | 52.32000 | LogP | 2.39910 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H8BrNO2 | Boiling Point | 297.2 °C at 760 mmHg |
Molecular Weight | 230.06 | Flash Point | 133.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Methyl 2-amino-6-bromobenzoate;Methyl 6-bromoanthranilate;2-Amino-6-bromo-benzoic acid methyl ester; |
The Benzoicacid, 2-amino-6-bromo-, methyl ester, with the CAS registry number 135484-78-5, is also known as Methyl 6-bromoanthranilate. This chemical's molecular formula is C8H8BrNO2 and molecular weight is 230.06. What's more, its systematic name is Methyl 2-amino-6-bromobenzoate.
Physical properties of Benzoicacid, 2-amino-6-bromo-, methyl ester are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.4; (6)ACD/BCF (pH 7.4): 76.4; (7)ACD/KOC (pH 5.5): 775.38; (8)ACD/KOC (pH 7.4): 775.42; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 49.95 cm3; (15)Molar Volume: 145.7 cm3; (16)Polarizability: 19.8×10-24 cm3; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.578 g/cm3; (19)Flash Point: 133.5 °C; (20)Enthalpy of Vaporization: 53.7 kJ/mol; (21)Boiling Point: 297.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00137 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-amino-benzoic acid methyl ester by heating. This reaction will need reagents N-bromosuccimide (NBS), HZSM-5 (SiO2/Al2O3 = 40) and solvent CCl4 and the yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1c(N)cccc1Br
(2)InChI: InChI=1/C8H8BrNO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,10H2,1H3
(3)InChIKey: REOMFJKQWUJOMK-UHFFFAOYSA-N