1-fluoro-3,5-dimethoxybenzene

• ChemBase ID: 100048
• Molecular Formular: C8H9FO2
• Molecular Mass: 156.1542632
• Monoisotopic Mass: 156.05865775
• SMILES: O(c1cc(cc(c1)F)OC)C
• Canonical SMILES: COc1cc(OC)cc(c1)F
• InChI: InChI=1S/C8H9FO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
• InChIKey: IWFKMNAEFPEIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-fluoro-3,5-dimethoxybenzene
• Synonyms: 1,3-Dimethoxy-5-fluorobenzene; 1-Fluoro-3,5-dimethoxybenzene; 1-Fluoro-3,5-diMethoxybenzene; 1-Fluoro-3,5-dimethoxybenzene; 1,3-Dimethoxy-5-fluorobenzene; 1,3-二甲氧基-5-氟苯

Database IDs

• CAS Number: 52189-63-6
• MDL Number: MFCD00012445
• PubChem SID: 24859311; 162086584
• PubChem CID: 2774257

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: 15.065399 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88°C/7mm; 88 °C/6 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C; 91°C(196°F)
• Density: 1.170; 1.171 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.503(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: FC6H3(OCH3)2

DETAILS

Sigma Aldrich - 322342

Packaging
5 g in glass bottle