6-benzoylnaphthalen-2-ol

• ChemBase ID: 107350
• Molecular Formular: C17H12O2
• Molecular Mass: 248.27598
• Monoisotopic Mass: 248.08372962
• SMILES: Oc1ccc2cc(ccc2c1)C(=O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H12O2/c18-16-9-8-13-10-15(7-6-14(13)11-16)17(19)12-4-2-1-3-5-12/h1-11,18H
• InChIKey: MJKZGSBXCWNUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoylnaphthalen-2-ol
• IUPAC Traditional name: 6-benzoylnaphthalen-2-ol
• Synonyms: 6-BENZOYL-2-NAPHTHOL; 6-Hydroxy-2-naphthyl phenyl ketone; 6-Benzoyl-2-naphthol; 6-苄酰基-2-萘酚; 6-苯甲酰-2-萘酚

Database IDs

• CAS Number: 52222-87-4
• EC Number: 257-755-6
• MDL Number: MFCD00004107
• PubChem SID: 162093510; 24851448
• PubChem CID: 93271

CALCULATED PROPERTIES

• Acid pKa: 9.367984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1184516
• LogD (pH = 7.4): 4.1138883
• Log P: 4.1185102
• Molar Refractivity: 75.0646 cm^3
• Polarizability: 30.17465 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-162 °C(lit.)

Safety Information

• RTECS: OB4360000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Linear Formula: C6H5COC10H6OH

DETAILS

MP Biomedicals - 05203399

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190608

Packaging
1 g in glass bottle
250 mg in glass bottle