1-methyl-9H-fluorene

• ChemBase ID: 148811
• Molecular Formular: C14H12
• Molecular Mass: 180.24508
• Monoisotopic Mass: 180.09390038
• SMILES: Cc1cccc2c1Cc1c2cccc1
• Canonical SMILES: Cc1cccc2c1Cc1c2cccc1
• InChI: InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3
• InChIKey: GKEUODMJRFDLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9H-fluorene
• IUPAC Traditional name: 1-methylfluorene
• Synonyms: 1-Methylfluorene; 1-甲基芴

Database IDs

• CAS Number: 1730-37-6
• EC Number: 217-048-5
• MDL Number: MFCD00001131
• PubChem SID: 24896933; 162242985
• PubChem CID: 15604

CALCULATED PROPERTIES

• Acid pKa: 17.605438
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.252441
• LogD (pH = 7.4): 4.252441
• Log P: 4.252441
• Molar Refractivity: 59.9146 cm^3
• Polarizability: 24.287235 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.); 84-86°C

Safety Information

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

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C14H12

DETAILS

Sigma Aldrich - M46594

Packaging
1 g in glass bottle
250 mg in glass bottle