Benzoic acid, 3-bromo-4-methyl-, methyl ester


Chemical Name: Benzoic acid, 3-bromo-4-methyl-, methyl ester
CAS Number: 104901-43-1
Product Number: AG003RRG(AGN-PC-0LW6S5)
Synonyms:
MDL No: MFCD00144769
Molecular Formula: C9H9BrO2
Molecular Weight: 229.0706

Identification/Properties


Properties
MP:
38-44 °C(lit.)
BP:
266.9°C at 760 mmHg
Storage:
Inert atmosphere;Room Temperature;
Form:
Solid
Refractive Index:
1.5570 to 1.5610
Solubility:
Soluble in dimethyl sulfoxide.
Computed Properties
Molecular Weight:
229.073g/mol
XLogP3:
2.8
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
2
Rotatable Bond Count:
2
Exact Mass:
227.979g/mol
Monoisotopic Mass:
227.979g/mol
Topological Polar Surface Area:
26.3A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
170
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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