9-ethynylphenanthrene

• ChemBase ID: 141936
• Molecular Formular: C16H10
• Molecular Mass: 202.2506
• Monoisotopic Mass: 202.07825032
• SMILES: C#Cc1cc2ccccc2c2c1cccc2
• Canonical SMILES: C#Cc1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H10/c1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16/h1,3-11H
• InChIKey: FMKVRRYQWWPOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethynylphenanthrene
• IUPAC Traditional name: 9-ethynylphenanthrene
• Synonyms: 9-Ethynylphenanthrene; 9-乙炔菲

Database IDs

• CAS Number: 32870-98-7
• MDL Number: MFCD05664210
• PubChem SID: 162236168; 24874191
• PubChem CID: 182098

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1030345
• LogD (pH = 7.4): 4.1030345
• Log P: 4.1030345
• Molar Refractivity: 64.1307 cm^3
• Polarizability: 28.314259 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H10

DETAILS

Sigma Aldrich - 521167

Packaging
1 g in glass bottle