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1260679-57-9 | Benzoic acid, 4-(aminomethyl)-3-bromo-, methyl ester
CAS No: 1260679-57-9 Catalog No: AG000R2C MDL No:MFCD16036865
Product Description
Catalog Number:
AG000R2C
Chemical Name:
Benzoic acid, 4-(aminomethyl)-3-bromo-, methyl ester
CAS Number:
1260679-57-9
Molecular Formula:
C9H10BrNO2
Molecular Weight:
244.0852
MDL Number:
MFCD16036865
IUPAC Name:
methyl 4-(aminomethyl)-3-bromobenzoate
InChI:
InChI=1S/C9H10BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3
InChI Key:
PQHVNMAJMLQYLJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Br)CN
Properties
Complexity:
187
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:
3
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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