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Home > Fluorides > 1017778-60-7
1017778-60-7 | Benzoic acid, 3,4-difluoro-5-methyl-
CAS No: 1017778-60-7 Catalog No: AG0005HI MDL No:MFCD09832332
Product Description
Catalog Number:
AG0005HI
Chemical Name:
Benzoic acid, 3,4-difluoro-5-methyl-
CAS Number:
1017778-60-7
Molecular Formula:
C8H6F2O2
Molecular Weight:
172.1288
MDL Number:
MFCD09832332
IUPAC Name:
3,4-difluoro-5-methylbenzoic acid
InChI:
InChI=1S/C8H6F2O2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
InChI Key:
RNAYJQUWVKDTJZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(C)c(c(c1)F)F
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.034g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.131g/mol
Monoisotopic Mass:
172.034g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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