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CAS No.: | 106896-48-4 |
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Name: | 3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C8H8BrNO2 |
Molecular Weight: | 230.061 |
Synonyms: | 2-Bromo-3-methoxycarbonylaniline;Methyl 2-bromo-3-aminobenzoate;Methyl 3-amino-2-bromobenzoate; |
Density: | 1.578 g/cm3 |
Boiling Point: | 314.133 °C at 760 mmHg |
Flash Point: | 143.783 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26 |
PSA: | 52.32000 |
LogP: | 2.39910 |
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The Benzoic acid,3-amino-2-bromo-, methyl ester, with the CAS registry number 106896-48-4, is also known as 2-Bromo-3-methoxycarbonylaniline. This chemical's molecular formula is C8H8BrNO2 and molecular weight is 230.06. What's more, its systematic name is methyl 3-amino-2-bromobenzoate.
Physical properties of Benzoic acid,3-amino-2-bromo-, methyl ester are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/BCF (pH 5.5): 15; (5)ACD/KOC (pH 5.5): 241; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 52.32 Å2; (10)Index of Refraction: 1.601; (11)Molar Refractivity: 49.952 cm3; (12)Molar Volume: 145.791 cm3; (13)Surface Tension: 50.399 dyne/cm; (14)Density: 1.578 g/cm3; (15)Flash Point: 143.783 °C; (16)Enthalpy of Vaporization: 55.527 kJ/mol; (17)Boiling Point: 314.133 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C(=CC=C1)N)Br
(2)InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
(3)InChIKey: NIXWZYZFLFEHMB-UHFFFAOYSA-N