tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

• ChemBase ID: 146140
• Molecular Formular: C15H10
• Molecular Mass: 190.2399
• Monoisotopic Mass: 190.07825032
• SMILES: c1cc2ccc3cccc4c3c2c(c1)C4
• Canonical SMILES: c1cc2Cc3c4c2c(c1)ccc4ccc3
• InChI: InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2
• InChIKey: RKZDZWJDQTZDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[10.2.1.0^5,^1^4.0^8,^1^3]pentadeca-1(14),2,4,6,8,10,12-heptaene
• IUPAC Traditional name: 4,5-methylenephenanthrene
• Synonyms: 4,5-Methylenephenanthrene; Cyclopenta[d,e,f]phenanthrene; 环戊[d,e,f]菲; 4,5-亚甲基菲

Database IDs

• CAS Number: 203-64-5
• EC Number: 205-905-6
• MDL Number: MFCD00003804
• Beilstein Number: 2043908
• PubChem SID: 162240339; 24855809
• PubChem CID: 9147

CALCULATED PROPERTIES

• Acid pKa: 17.150946
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0707474
• LogD (pH = 7.4): 4.0707474
• Log P: 4.0707474
• Molar Refractivity: 62.6376 cm^3
• Polarizability: 26.7501 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Boiling Point: 353 °C(lit.)

Safety Information

• RTECS: GY5280000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10

DETAILS

Sigma Aldrich - 261424

Packaging
500 mg in glass bottle