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178057-73-3 | 1-Propanol, 3,3-difluoro-2-methyl-, benzoate, (S)- (9CI)
CAS No: 178057-73-3 Catalog No: AG0025QD MDL No:
Product Description
Catalog Number:
AG0025QD
Chemical Name:
1-Propanol, 3,3-difluoro-2-methyl-, benzoate, (S)- (9CI)
CAS Number:
178057-73-3
Molecular Formula:
C11H12F2O2
Molecular Weight:
214.2086
IUPAC Name:
benzoic acid;(2S)-3,3-difluoro-2-methylpropan-1-ol
InChI:
InChI=1S/C7H6O2.C4H8F2O/c8-7(9)6-4-2-1-3-5-6;1-3(2-7)4(5)6/h1-5H,(H,8,9);3-4,7H,2H2,1H3/t;3-/m.0/s1
InChI Key:
XZUDCGYHUYWKHM-HVDRVSQOSA-N
SMILES:
C[C@H](C(F)F)COC(=O)c1ccccc1
Properties
Complexity:
150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
232.091g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
232.227g/mol
Monoisotopic Mass:
232.091g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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