1-(anthracen-9-yl)ethan-1-ol

• ChemBase ID: 145288
• Molecular Formular: C16H14O
• Molecular Mass: 222.28176
• Monoisotopic Mass: 222.10446507
• SMILES: CC(c1c2ccccc2cc2c1cccc2)O
• Canonical SMILES: CC(c1c2ccccc2cc2c1cccc2)O
• InChI: InChI=1S/C16H14O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11,17H,1H3
• InChIKey: WRADANNQOTZBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-9-yl)ethan-1-ol
• IUPAC Traditional name: 1-(anthracen-9-yl)ethanol
• Synonyms: α-Methyl-9-anthracenemethanol; 1-(9-蒽基)乙醇

Database IDs

• CAS Number: 7512-20-1
• MDL Number: MFCD00039422
• PubChem SID: 162239495; 24874328
• PubChem CID: 343926

CALCULATED PROPERTIES

• Acid pKa: 15.003651
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6014247
• LogD (pH = 7.4): 3.6014247
• Log P: 3.6014247
• Molar Refractivity: 70.1931 cm^3
• Polarizability: 29.90522 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °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): C16H14O

DETAILS

Sigma Aldrich - 523259

Packaging
25 g in glass bottle