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122670-62-6 | 1-Naphthalenecarboxylic acid, 2-bromo-6-methoxy-5-(trifluoromethyl)-
CAS No: 122670-62-6 Catalog No: AG0017LZ MDL No:
Product Description
Catalog Number:
AG0017LZ
Chemical Name:
1-Naphthalenecarboxylic acid, 2-bromo-6-methoxy-5-(trifluoromethyl)-
CAS Number:
122670-62-6
Molecular Formula:
C13H8BrF3O3
Molecular Weight:
349.1000
IUPAC Name:
2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid
InChI:
InChI=1S/C13H8BrF3O3/c1-20-9-5-3-6-7(11(9)13(15,16)17)2-4-8(14)10(6)12(18)19/h2-5H,1H3,(H,18,19)
InChI Key:
QNLRUNZHUBXUHC-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1C(F)(F)F)ccc(c2C(=O)O)Br
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.961g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.103g/mol
Monoisotopic Mass:
347.961g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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