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9-Phenanthroic Acid

CAT: 0572-TRC-P338380-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P338380-50MGSize:50 mg
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CAS Number
837-45-6
Synonyms
NSC 1922
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
OC(=O)c1cc2ccccc2c3ccccc13
Molecular Formula
C15H10O2
Molecular Weight
222.24
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

9-Phenanthrenecarboxylic acid

structure in first source

CAS Number837-45-6
PubChem CID94765
IUPAC Namephenanthrene-9-carboxylic acid
Molecular FormulaC15H10O2
Molecular Weight222.24
XLogP4.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity299
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C(=O)O
InChI
InChI=1S/C15H10O2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,16,17)
InChIKey
LMFJKKGDLAICPF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Phenanthrenecarboxylic acid
CAS: 837-45-6
CID: 94765
Formula: C15H10O2
MW: 222.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.24
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass222.068079557
Monoisotopic Mass222.068079557
Topological Polar Surface Area37.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity299
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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