1-chloro-2-fluorobenzene

• ChemBase ID: 94455
• Molecular Formular: C6H4ClF
• Molecular Mass: 130.5473632
• Monoisotopic Mass: 129.99855603
• SMILES: Clc1c(cccc1)F
• Canonical SMILES: Fc1ccccc1Cl
• InChI: InChI=1S/C6H4ClF/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: ZCJAYDKWZAWMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluorobenzene
• IUPAC Traditional name: 1-chloro-2-fluorobenzene
• Synonyms: 1-Chloro-2-fluorobenzene; 1-Chloro-2-fluorobenzene; 2-Fluorochlorobenzene 99%; o-CHLOROFLUOROBENZENE; 2-Chlorofluorobenzene; 1-Chloro-2-fluorobenzene; 1-氯-2-氟苯

Database IDs

• CAS Number: 348-51-6
• EC Number: 206-476-8
• MDL Number: MFCD00000533
• Beilstein Number: 1855301
• PubChem SID: 24849976; 162081109
• PubChem CID: 9583

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: 11.922376 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43°C; -43°C; -43--42 °C(lit.)
• Boiling Point: 137-138 °C(lit.); 137-138°C; 137-138°C
• Flash Point: 31 °C; 31°C(87°F); 37°C; 87.8 °F
• Density: 1.24 g/ml; 1.242; 1.244; 1.244 g/mL at 25 °C(lit.)
• Refractive Index: 1.501; 1.5010; n20/D 1.501(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• 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; 10-36/38
• Safety Statements: 16-26-36/37; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319; H226-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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%; 98+%; 99%
• Linear Formula: ClC6H4F

DETAILS

MP Biomedicals - 02150615

Purity: 99%
1 ml = approx. 1.24 g

Sigma Aldrich - 162302

Packaging
5 g in glass bottle

REFERENCES

• Benzyne precursor, compare 1-Bromo-2-fluorobenzene, A10635.
• Lithiation at low temperatures with n-BuLi occurs ortho to F; subsequent reaction with electrophiles provides access to mixed dihalo derivatives such as 3-chloro-2-fluorobenzoic acid: Tetrahedron Lett., 36, 881 (1995). Improved yields are obtained by the use of the superbasic combination of n-BuLi and KO-t-Bu: Tetrahedron Lett., 37, 6551 (1996).