1,3-difluorobenzene

• ChemBase ID: 94954
• Molecular Formular: C6H4F2
• Molecular Mass: 114.0927664
• Monoisotopic Mass: 114.02810657
• SMILES: Fc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)F
• InChI: InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: UEMGWPRHOOEKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluorobenzene
• IUPAC Traditional name: 1,3-difluorobenzene
• Synonyms: 1,3-Difluorobenzene 99%; 1,3-Difluorobenzene; 1,3-Difluoro benzene; 1,3-Difluorobenzene; m-Difluorobenzene; 1,3-二氟苯

Database IDs

• CAS Number: 372-18-9
• EC Number: 206-746-5
• MDL Number: MFCD00000327
• Beilstein Number: 1904537
• PubChem SID: 162081606; 24893323
• PubChem CID: 9741

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2586496
• LogD (pH = 7.4): 2.2586496
• Log P: 2.2586496
• Molar Refractivity: 26.4908 cm^3
• Polarizability: 9.740316 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -59°C; -59°C
• Boiling Point: 82 °C(lit.); 82°C; 82-83°C
• Flash Point: 2 °C; 2°C; 2°C(36°F); 35.6 °F
• Density: 1.160; 1.163; 1.163 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; 1.439; n20/D 1.438(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• RTECS: CZ5652000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20; 11-36
• Safety Statements: 16-23-26-33; 7-16-29-33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319; H225-H332
• GHS Precautionary statements: P210; P210-P260-P243-P305+P351+P338
• 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 2

Product Information

• Purity: ≥99%; 95+%; 99%
• Empirical Formula (Hill Notation): C6H4F2

DETAILS

Apollo Scientific Ltd - PC2630

J.Chem.Soc., Perkin 1, 2729 (1995): a study of various lithiation conditions. Lithiation occurs at ortho-position.

Sigma Aldrich - D102008

Packaging
10, 100 g in glass bottle

REFERENCES

• Lithiation occurs at the 2-position. For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).