2-tert-butylanthracene

• ChemBase ID: 148333
• Molecular Formular: C18H18
• Molecular Mass: 234.33552
• Monoisotopic Mass: 234.14085058
• SMILES: CC(C)(C)c1ccc2cc3ccccc3cc2c1
• Canonical SMILES: CC(c1ccc2c(c1)cc1c(c2)cccc1)(C)C
• InChI: InChI=1S/C18H18/c1-18(2,3)17-9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-17/h4-12H,1-3H3
• InChIKey: WBPXZSIKOVBSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylanthracene
• IUPAC Traditional name: 2-(tert-butyl)anthracene
• Synonyms: 2-(tert-Butyl)anthracene; 2-(叔丁基)蒽

Database IDs

• CAS Number: 18801-00-8
• EC Number: 242-588-3
• MDL Number: MFCD00003581
• PubChem SID: 162242509; 24853320
• PubChem CID: 87800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.497256
• LogD (pH = 7.4): 5.497256
• Log P: 5.497256
• Molar Refractivity: 77.6243 cm^3
• Polarizability: 33.025307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 222267

Packaging
1, 10 g in glass bottle