dodecahydro-1H-fluorene

• ChemBase ID: 145496
• Molecular Formular: C13H22
• Molecular Mass: 178.31378
• Monoisotopic Mass: 178.1721507
• SMILES: C1CCC2C(C1)CC1C2CCCC1
• Canonical SMILES: C1CCC2C(C1)CC1C2CCCC1
• InChI: InChI=1S/C13H22/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h10-13H,1-9H2
• InChIKey: OLWAZOBRCQWWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecahydro-1H-fluorene
• IUPAC Traditional name: dodecahydrofluorene
• Synonyms: Dodecahydrofluorene; Perhydrofluorene; 十二氢芴; 全氢芴

Database IDs

• CAS Number: 5744-03-6
• EC Number: 227-268-3
• MDL Number: MFCD00001161
• PubChem SID: 24849039; 162239701
• PubChem CID: 21972

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2217426
• LogD (pH = 7.4): 4.2217426
• Log P: 4.2217426
• Molar Refractivity: 55.999 cm^3
• Polarizability: 22.524515 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.501(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H22

DETAILS

Sigma Aldrich - 150517

Packaging
10 g in glass bottle