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1000342-11-9 | Benzoic acid, 3-amino-5-bromo-2-methyl-, methyl ester
CAS No: 1000342-11-9 Catalog No: AG0000IW MDL No:MFCD08690071
Product Description
Catalog Number:
AG0000IW
Chemical Name:
Benzoic acid, 3-amino-5-bromo-2-methyl-, methyl ester
CAS Number:
1000342-11-9
Molecular Formula:
C9H10BrNO2
Molecular Weight:
244.0852
MDL Number:
MFCD08690071
IUPAC Name:
methyl 3-amino-5-bromo-2-methylbenzoate
InChI:
InChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3
InChI Key:
NMLOSXSDLWFBKT-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)cc(c1C)N
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.989g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
244.088g/mol
Monoisotopic Mass:
242.989g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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