1-chloro-4-fluorobenzene

• ChemBase ID: 7464
• Molecular Formular: C6H4ClF
• Molecular Mass: 130.5473632
• Monoisotopic Mass: 129.99855603
• SMILES: c1c(ccc(c1)Cl)F
• Canonical SMILES: Fc1ccc(cc1)Cl
• InChI: InChI=1S/C6H4ClF/c7-5-1-3-6(8)4-2-5/h1-4H
• InChIKey: RJCGZNCCVKIBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-fluorobenzene
• IUPAC Traditional name: P-chlorofluorobenzene
• Synonyms: 1-Chloro-4-fluorobenzene; p-CHLOROFLUOROBENZENE; 1-Chloro-4-fluorobenzene; 4-Fluorochlorobenzene 99%; 1-Chloro-4-fluorobenzene; 4-Chlorofluorobenzene; 1-氯-4-氟苯

Database IDs

• CAS Number: 352-33-0
• EC Number: 206-521-1
• MDL Number: MFCD00000603
• Beilstein Number: 1904542
• PubChem SID: 24867759; 24853418; 160970771
• PubChem CID: 9604

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7199924
• LogD (pH = 7.4): 2.7199924
• Log P: 2.7199924
• Molar Refractivity: 31.0792 cm^3
• Polarizability: 11.89283 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22°C; -27°C; -27--26 °C(lit.)
• Boiling Point: 129-130 °C(lit.); 129-130°C; 129-130°C
• Flash Point: 29 °C; 29°C; 29°C(84°F); 84.2 °F
• Density: 1.226; 1.226 g/mL at 25 °C(lit.); 1.228; 1.23 g/ml
• Refractive Index: 1.495; 1.4950; n20/D 1.495(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36/37/38; 10-36/37/38
• Safety Statements: 16-26-36; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 3

Product Information

• Purity: 98%; 99%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H4F

DETAILS

MP Biomedicals - 05203215

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150617

Purity: 98%
1 ml = approx. 1.23 g

Sigma Aldrich - 224057

Packaging
25 g in glass bottle

REFERENCES

• Lithiation with LDA occurs mainly ortho to F; subsequent carboxylation gives 5-chloro-2-fluorobenzoic acid in moderate yield: Tetrahedron Lett., 33, 7495 (1992). The selectivity is improved by the use of the superbasic combination of n-BuLi and KO-t-Bu, and the yield is increased to 86%: Tetrahedron Lett., 37, 6551 (1996).