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Roflumilast Impurity 4

CAT: 1299-RM-R458030-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R458030-02Size:25 mg
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CAS Number
162401-62-9
Synonyms
3- (cyclopropylmethoxy) -4- (difluoromethoxy) benzoic acid
Molecular Formula
C12H12F2O4
Molecular Weight
258.22
Target Alternative Name
Roflumilast
Product Name Synonym
3- (cyclopropylmethoxy) -4- (difluoromethoxy) benzoic acid

Chemical Information

3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
CAS Number162401-62-9
PubChem CID2394006
IUPAC Name3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
Molecular FormulaC12H12F2O4
Molecular Weight258.22
XLogP3.3
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity294
SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)O)OC(F)F
InChI
InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
InChIKey
IGFDIFLMMLWKKY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
CAS: 162401-62-9
CID: 2394006
Formula: C12H12F2O4
MW: 258.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight258.22
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass258.07036518
Monoisotopic Mass258.07036518
Topological Polar Surface Area55.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity294
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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