1-methyl-7-(propan-2-yl)phenanthrene

• ChemBase ID: 111129
• Molecular Formular: C18H18
• Molecular Mass: 234.33552
• Monoisotopic Mass: 234.14085058
• SMILES: CC(C)c1ccc2c(ccc3c2cccc3C)c1
• Canonical SMILES: CC(c1ccc2c(c1)ccc1c2cccc1C)C
• InChI: InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3
• InChIKey: NXLOLUFNDSBYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-7-(propan-2-yl)phenanthrene
• IUPAC Traditional name: retene
• Synonyms: RETENE; 7-Isopropyl-1-methylphenanthrene; Retene; 1-甲基-7-异丙基菲; 惹烯

Database IDs

• CAS Number: 483-65-8
• EC Number: 207-597-9
• MDL Number: MFCD00016358
• PubChem SID: 162096065; 24864553
• PubChem CID: 10222

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.71063
• LogD (pH = 7.4): 5.71063
• Log P: 5.71063
• Molar Refractivity: 78.1904 cm^3
• Polarizability: 32.93961 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.); 97°C
• Boiling Point: 208 °C/10 mmHg(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C18H18