7-fluoro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 67111
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: C1(=O)CCCc2ccc(cc12)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C10H9FO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
• InChIKey: UCBYBFAJSWCTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-fluoro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-fluoro-1,2,3,4-tetrahydronaphthalen-1-one; 7-Fluoro-1-tetralone; 7-Fluoro-3,4-dihydronaphthalen-1(2H)-one; 7-Fluoro-1-tetralone; 7-Fluoro-3,4-dihydronaphthalen-1(2H)-one; 7-Fluoro-1-tetralone; 7-氟-3,4-二氢萘-1(2H)-酮; 7-氟-1-四氢萘酮

Database IDs

• CAS Number: 2840-44-0
• MDL Number: MFCD07375433
• PubChem SID: 162032847
• PubChem CID: 10374764

CALCULATED PROPERTIES

• Acid pKa: 16.457582
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4238267
• LogD (pH = 7.4): 2.4238267
• Log P: 2.4238267
• Molar Refractivity: 44.5431 cm^3
• Polarizability: 16.678608 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 61-66 °C
• Hydrophobicity(logP): 2.344

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9FO

DETAILS

Sigma Aldrich - 722251

Packaging
1, 5 g in glass bottle