4-fluoro-1,2-dimethoxybenzene

• ChemBase ID: 8397
• Molecular Formular: C8H9FO2
• Molecular Mass: 156.1542632
• Monoisotopic Mass: 156.05865775
• SMILES: c1(F)cc(OC)c(OC)cc1
• Canonical SMILES: COc1cc(F)ccc1OC
• InChI: InChI=1S/C8H9FO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
• InChIKey: DAGKHJDZYJFWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-fluoro-1,2-dimethoxybenzene
• Synonyms: 1-Fluoro-3,4-dimethoxybenzene; 1,2-Dimethoxy-4-fluorobenzene; 4-Fluoro-1,2-dimethoxybenzene; 4-Fluoroveratrole; 4-Fluoroveratrole; 1,2-Dimethoxy-4-fluorobenzene 98%; 1,2-Dimethoxy-4-fluorobenzene; 4-Fluoro-1,2-dimethoxybenzene; 1,2-二甲氧基-4-氟代苯; 4-氟-1,2-二甲氧基苯; 4-氟藜芦醚

Database IDs

• CAS Number: 398-62-9
• MDL Number: MFCD00012201
• Beilstein Number: 2441600
• PubChem SID: 24858700; 160971704
• PubChem CID: 593640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8006052
• LogD (pH = 7.4): 1.8006052
• Log P: 1.8006052
• Molar Refractivity: 39.2008 cm^3
• Polarizability: 15.066701 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-123°C/45mm; 120-123°C/45mm
• Flash Point: 197.6 °F; 91°C; 91°C(195°F); 92 °C
• Density: 1.171; 1.171 g/mL at 25 °C(lit.)
• Refractive Index: 1.512; 1.5120; n20/D 1.51(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3-1,2-(OCH3)2

DETAILS

Sigma Aldrich - 308927

Packaging
5, 25 g in glass bottle