1-(naphthalen-1-yl)ethan-1-one

• ChemBase ID: 70109
• Molecular Formular: C12H10O
• Molecular Mass: 170.2072
• Monoisotopic Mass: 170.07316494
• SMILES: C(=O)(C)c1cccc2ccccc12
• Canonical SMILES: CC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3
• InChIKey: QQLIGMASAVJVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-yl)ethan-1-one
• IUPAC Traditional name: α-naphthyl methyl ketone
• Synonyms: Methyl 1-naphthyl ketone; 1-Acetonaphthone; 1-(naphthalen-1-yl)ethanone; α-NAPHTHYL METHYL KETONE; 1'-Acetonaphthone; 1-(Naphth-1-yl)ethan-1-one; 1-Acetylnaphthalene; 1'-Acetonaphthone 97+%; 1'-Acetonaphthone; 1-Acetylnaphthalene; 1-乙酰基萘; 甲基-1-萘基甲酮; 1-萘乙酮; 1-乙酰基萘

Database IDs

• CAS Number: 941-98-0
• EC Number: 213-384-1
• MDL Number: MFCD00004013
• Beilstein Number: 1100618
• PubChem SID: 24856716; 24885518; 162035834
• PubChem CID: 13663

CALCULATED PROPERTIES

• Acid pKa: 15.8861885
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.52037
• LogD (pH = 7.4): 2.52037
• Log P: 2.52037
• Molar Refractivity: 52.911 cm^3
• Polarizability: 21.6822 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10.5 °C(lit.); 10.5°C; 9-11°C
• Boiling Point: 301-303°C; 302 °C(lit.); 302°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.12; 1.12 g/mL at 25 °C(lit.); 1.120
• Refractive Index: 1.6280; n20/D 1.628; n20/D 1.628(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: AL2982800
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; 22-36/37/38; R:22-36/37/38
• Safety Statements: 23-36; 26-36; S:25-26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (GC); 95+%; 97%; 97+%
• Grade: purum
• Impurities: ~3% 2-acetonaphthone
• Linear Formula: C10H7COCH3

DETAILS

MP Biomedicals - 05216056

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 276766

Packaging
25 g in glass bottle