1-(dimethoxymethyl)-2-fluorobenzene

• ChemBase ID: 98501
• Molecular Formular: C9H11FO2
• Molecular Mass: 170.1808432
• Monoisotopic Mass: 170.07430781
• SMILES: Fc1c(cccc1)C(OC)OC
• Canonical SMILES: COC(c1ccccc1F)OC
• InChI: InChI=1S/C9H11FO2/c1-11-9(12-2)7-5-3-4-6-8(7)10/h3-6,9H,1-2H3
• InChIKey: GHRDHBIBFZLUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethoxymethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-(dimethoxymethyl)-2-fluorobenzene
• Synonyms: 2-Fluorobenzaldehyde dimethyl acetal; 1-(Dimethoxymethyl)-2-fluorobenzene; alpha,alpha-Dimethoxy-2-fluorotoluene; 2-Fluorobenzaldehyde dimethyl acetal

Database IDs

• CAS Number: 90470-67-0
• MDL Number: MFCD19686990
• PubChem SID: 162084921
• PubChem CID: 11426732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.270627
• LogD (pH = 7.4): 2.270627
• Log P: 2.270627
• Molar Refractivity: 43.6226 cm^3
• Polarizability: 16.91349 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85°C/15mm
• Flash Point: 161.6 °F; 72 °C; 72.8°C
• Density: 1.105; 1.105 g/mL at 25 °C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11FO2

DETAILS

Sigma Aldrich - 749109

Packaging
25 g in glass bottle