2-fluoro-1,3-dimethylbenzene

• ChemBase ID: 97340
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: Fc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1F)C
• InChI: InChI=1S/C8H9F/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
• InChIKey: JTAUTNBVFDTYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethylbenzene
• IUPAC Traditional name: 2-fluoro-1,3-dimethylbenzene
• Synonyms: 2-Fluoro-1,3-dimethylbenzene; 2-fluoro-1,3-dimethylbenzene; 2,6-Dimethylfluorobenzene; 2-Fluoro-1.3-dimethylbenzene; 2-Fluoro-m-xylene; 2-Fluoro-m-xylene; 1,3-Dimethyl-2-fluorobenzene; 2,6-Dimethylfluorobenzene 98%; 2-氟间二甲苯; 2-氟-1,3-二甲苯; 2-氟间二甲苯

Database IDs

• CAS Number: 443-88-9
• EC Number: 207-144-5
• MDL Number: MFCD00039215
• Beilstein Number: 1857413
• PubChem SID: 162083950; 24868732
• PubChem CID: 123065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1427906
• LogD (pH = 7.4): 3.1427906
• Log P: 3.1427906
• Molar Refractivity: 36.3568 cm^3
• Polarizability: 13.507414 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-148 °C(lit.); 147-148°C; 147-148°C
• Flash Point: 30°C; 30°C(86°F); 31 °C; 87.8 °F
• Density: 0.988; 0.988 g/mL at 25 °C(lit.)
• Refractive Index: 1.479; 1.4790; n20/D 1.479(lit.)
• Hydrophobicity(logP): 3.283

Safety Information

• Storage Warning: Flammable
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CH3)2C6H3F

DETAILS

Sigma Aldrich - 452866

Application
Used to prepare a fluorinated cryptand for use in 19F NMR investigation of host-guest complexes of anions.1
Packaging
5 mL in glass bottle