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158532-02-6 | 2-Propenoic acid, 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-, methyl ester, (E)- (9CI)
CAS No: 158532-02-6 Catalog No: AG001Q9L MDL No:MFCD00276085
Product Description
Catalog Number:
AG001Q9L
Chemical Name:
2-Propenoic acid, 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-, methyl ester, (E)- (9CI)
CAS Number:
158532-02-6
Molecular Formula:
C12H10BrNO4
Molecular Weight:
312.1161
MDL Number:
MFCD00276085
IUPAC Name:
methyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
InChI:
InChI=1S/C12H10BrNO4/c1-17-10-5-7(4-9(13)11(10)15)3-8(6-14)12(16)18-2/h3-5,15H,1-2H3/b8-3+
InChI Key:
XXWJAOMZVYOUKL-FPYGCLRLSA-N
SMILES:
COC(=O)/C(=C/c1cc(Br)c(c(c1)OC)O)/C#N
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
310.979g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.119g/mol
Monoisotopic Mass:
310.979g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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