(1,2,3,4,4a,9a-13C6)anthracene

• ChemBase ID: 160722
• Molecular Formular: C14H10
• Molecular Mass: 184.18512903
• Monoisotopic Mass: 184.09837935
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)cc1c(c2)cccc1
• Canonical SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)cc1c(c2)cccc1
• InChI: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H/i1+1,2+1,5+1,6+1,11+1,12+1
• InChIKey: MWPLVEDNUUSJAV-LSMJWXKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,4a,9a-^1^3C₆)anthracene
• IUPAC Traditional name: (1,2,3,4,4a,9a-^1^3C₆)anthracene
• Synonyms: Anthracin; Green Oil; NSC 7958; Paranaphthalene; Tetra Olive N2G; Anthracene

Database IDs

• CAS Number: 120-12-7
• PubChem SID: 162254857
• PubChem CID: 46780462

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9521992
• LogD (pH = 7.4): 3.9521992
• Log P: 3.9521992
• Molar Refractivity: 58.9584 cm^3
• Polarizability: 25.772398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Crystalline Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A678400

Obtained from coal tar. It is an important source of dyestuffs.