1-fluoro-3,5-dimethylbenzene

• ChemBase ID: 8635
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: c1(cc(cc(c1)C)C)F
• Canonical SMILES: Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C8H9F/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
• InChIKey: RCWIWNUVHNAUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3,5-dimethylbenzene
• IUPAC Traditional name: 1-fluoro-3,5-dimethylbenzene
• Synonyms: 1-fluoro-3,5-dimethylbenzene; 5-Fluoro-m-xylene; 5-Fluoro-m-xylene; 1,3-Dimethyl-5-fluorobenzene; 3,5-Dimethylfluorobenzene 98%; 1-Fluoro-3,5-dimethylbenzene; 3,5-Dimethylfluorobenzene; 5-Fluoro-m-xylene; 3,5-Dimethylfluorobenzene; 5-氟间二甲苯

Database IDs

• CAS Number: 461-97-2
• MDL Number: MFCD00052366
• Beilstein Number: 1926374
• PubChem SID: 160971942
• PubChem CID: 521192

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: 13.504629 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C; 144-145°C; 145°C
• Flash Point: 35°C; 35°C(95°F)
• Density: 0.98; 0.983
• Refractive Index: 1.475; 1.4760

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226

Product Information

• Purity: 97%; 98%