9,9-dimethyl-9H-xanthene

• ChemBase ID: 149827
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: CC1(c2ccccc2Oc2c1cccc2)C
• Canonical SMILES: CC1(C)c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C15H14O/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3
• InChIKey: MTVNAPYHLASOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-dimethyl-9H-xanthene
• IUPAC Traditional name: 9,9-dimethylxanthene
• Synonyms: 9,9-Dimethylxanthene; 9,9-dimethyl-9H-xanthene; 9,9-二甲基氧杂蒽

Database IDs

• CAS Number: 19814-75-6
• MDL Number: MFCD00134434
• PubChem SID: 24863482; 162243989
• PubChem CID: 606997

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1791472
• LogD (pH = 7.4): 4.1791472
• Log P: 4.1791472
• Molar Refractivity: 75.4961 cm^3
• Polarizability: 25.419886 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C(lit.); 36 - 38°C; 40-43°C
• Boiling Point: 114-115 °C/0.6 mmHg(lit.); 114-115°C/0.6mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 5.443

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95%; 96%; 98+%
• Empirical Formula (Hill Notation): C15H14O

DETAILS

Sigma Aldrich - 376973

Packaging
5 g in glass bottle