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4-Aminobenzonitrile

CAT: 1299-RG-A130978-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A130978-01Size:10 mg
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CAS Number
873-74-5
Synonyms
4-aminobenzonitrile
Molecular Formula
C7H6N2
Molecular Weight
118.14
Target Alternative Name
Frovatriptan
Product Name Synonym
4-aminobenzonitrile

Chemical Information

4-Aminobenzonitrile

structure given in first source

CAS Number873-74-5
PubChem CID13396
IUPAC Name4-aminobenzonitrile
Molecular FormulaC7H6N2
Molecular Weight118.14
XLogP1.3
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity125
SMILES
C1=CC(=CC=C1C#N)N
InChI
InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
InChIKey
YBAZINRZQSAIAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Aminobenzonitrile
CAS: 873-74-5
CID: 13396
Formula: C7H6N2
MW: 118.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.14
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass118.053098200
Monoisotopic Mass118.053098200
Topological Polar Surface Area49.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity125
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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