Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzoic acid,3-amino-2-bromo-, methyl ester |
EINECS | N/A |
CAS No. | 106896-48-4 | Density | 1.578 g/cm3 |
PSA | 52.32000 | LogP | 2.39910 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H8BrNO2 | Boiling Point | 314.133 °C at 760 mmHg |
Molecular Weight | 230.061 | Flash Point | 143.783 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26 | Risk Codes | 22-36/37/38 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
2-Bromo-3-methoxycarbonylaniline;Methyl 2-bromo-3-aminobenzoate;Methyl 3-amino-2-bromobenzoate; |
Article Data | 8 |
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