6-methylpentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 146690
• Molecular Formular: C21H14
• Molecular Mass: 266.33586
• Monoisotopic Mass: 266.10955045
• SMILES: Cc1cccc2c1cc1ccc3cccc4c3c1c2cc4
• Canonical SMILES: Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3
• InChIKey: PYVWGNPFWVQISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: 6-methylpentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• Synonyms: 7-Methylbenzo[a]pyrene; 7-甲基苯并[a]芘

Database IDs

• CAS Number: 63041-77-0
• MDL Number: MFCD00028971
• PubChem SID: 24863776; 162240882
• PubChem CID: 44368

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7868257
• LogD (pH = 7.4): 5.7868257
• Log P: 5.7868257
• Molar Refractivity: 88.214 cm^3
• Polarizability: 39.47097 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 219-220 °C(lit.)

Safety Information

• RTECS: DJ7440000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H14

DETAILS

Sigma Aldrich - 380903

Packaging
100 mg in glass bottle