1-fluoro-2,3-dimethylbenzene

• ChemBase ID: 8845
• Molecular Formular: C8H9F
• Molecular Mass: 124.1554632
• Monoisotopic Mass: 124.06882851
• SMILES: c1cc(c(c(c1)C)C)F
• Canonical SMILES: Cc1c(C)cccc1F
• InChI: InChI=1S/C8H9F/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
• InChIKey: AWLDSXJCQWTJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,3-dimethylbenzene
• IUPAC Traditional name: 1-fluoro-2,3-dimethylbenzene
• Synonyms: 3-Fluoro-o-xylene; 3-Fluoro-1,2-dimethylbenzene; 2,3-Dimethylfluorobenzene; 3-Fluoro-o-xylene; 2,3-Dimethylfluorobenzene 99%; 3-Fluoro-o-xylene; 3-Fluoro-1,2-dimethylbenzene; 1-Fluoro-2,3-dimethylbenzene; 3-氟-邻二甲苯; 3-氟邻二甲苯; 3-氟-1,2-二甲苯

Database IDs

• CAS Number: 443-82-3
• EC Number: 207-140-3
• MDL Number: MFCD00000323
• Beilstein Number: 2040955
• PubChem SID: 160972152; 24853103
• PubChem CID: 96489

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: 13.505887 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; 148-152 °C(lit.); 148-152°C
• Flash Point: 36 °C; 36°C; 36°C(96°F); 96.8 °F
• Density: 0.99; 0.99 g/mL at 25 °C(lit.); 0.992
• Refractive Index: 1.486; 1.4860; n20/D 1.486(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• RTECS: ZE4560000
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: false; 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: 97%; 98%; 99%
• Linear Formula: (CH3)2C6H3F