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Roflumilast Impurity F

CAT: 1299-RM-R458006-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R458006-01Size:10 mg
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CAS Number
162401-60-7
Synonyms
3,4-bis (difluoromethoxy) benzoic acid
Molecular Formula
C9H6F4O4
Molecular Weight
254.13
Target Alternative Name
Roflumilast
Product Name Synonym
3,4-bis (difluoromethoxy) benzoic acid

Chemical Information

3,4-Bis(difluoromethoxy)benzoic acid
CAS Number162401-60-7
PubChem CID54366050
IUPAC Name3,4-bis(difluoromethoxy)benzoic acid
Molecular FormulaC9H6F4O4
Molecular Weight254.13
XLogP3.5
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity261
SMILES
C1=CC(=C(C=C1C(=O)O)OC(F)F)OC(F)F
InChI
InChI=1S/C9H6F4O4/c10-8(11)16-5-2-1-4(7(14)15)3-6(5)17-9(12)13/h1-3,8-9H,(H,14,15)
InChIKey
UPVZJUHNXCOOHH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Bis(difluoromethoxy)benzoic acid
CAS: 162401-60-7
CID: 54366050
Formula: C9H6F4O4
MW: 254.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.13
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass254.02022132
Monoisotopic Mass254.02022132
Topological Polar Surface Area55.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity261
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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