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Methyl 1-Phenanthroate

CAT: 0572-TRC-M627830-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M627830-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
25308-62-7
Hazard Statement
No Data Available
Smiles
COC(=O)c1cccc2c1ccc3ccccc23
Molecular Formula
C16 H12 O2
Molecular Weight
236.265
InChI
InChI=1S/C16H12O2/c1-18-16(17)15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3
Additionnal Information
IUPAC name: methyl phenanthrene-1-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

Methyl 1-phenanthrenecarboxylate
CAS Number25308-62-7
PubChem CID284067
IUPAC Namemethyl phenanthrene-1-carboxylate
Molecular FormulaC16H12O2
Molecular Weight236.26
XLogP4.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity312
SMILES
COC(=O)C1=CC=CC2=C1C=CC3=CC=CC=C32
InChI
InChI=1S/C16H12O2/c1-18-16(17)15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3
InChIKey
WCKSMVOOLJCPKJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 1-phenanthrenecarboxylate
CAS: 25308-62-7
CID: 284067
Formula: C16H12O2
MW: 236.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.26
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass236.083729621
Monoisotopic Mass236.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity312
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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