1-chloro-3-fluorobenzene

• ChemBase ID: 7345
• Molecular Formular: C6H4ClF
• Molecular Mass: 130.5473632
• Monoisotopic Mass: 129.99855603
• SMILES: c1(F)cc(Cl)ccc1
• Canonical SMILES: Fc1cccc(c1)Cl
• InChI: InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: VZHJIJZEOCBKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluorobenzene
• IUPAC Traditional name: 1-chloro-3-fluorobenzene
• Synonyms: 1-Chloro-3-fluorobenzene; M-CHLOROFLUOROBENZENE; 3-Chlorofluorobenzene; 1-Chloro-3-fluorobenzene; 1-Chloro-3-fluorobenzene; 3-Fluorochlorobenzene 99%; 1-氯-3-氟苯

Database IDs

• CAS Number: 625-98-9
• EC Number: 210-919-0
• MDL Number: MFCD00000569
• Beilstein Number: 2039303
• PubChem SID: 24849975; 160970652
• PubChem CID: 223087

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: 11.900165 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128 °C(lit.); 126-128°C; 126-128°C
• Flash Point: 18°C; 20 °C; 20°C(68°F); 68 °F
• Density: 1.219; 1.219 g/mL at 25 °C(lit.); 1.224
• Refractive Index: 1.494; 1.4940; n20/D 1.494(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20-36/37/38; 11-36/37/38
• Safety Statements: 16-26-29-36/37; 16-26-33
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2

Product Information

• Purity: 99%
• Linear Formula: ClC6H4F

DETAILS

MP Biomedicals - 05213171

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 162299

Packaging
5, 25 g in glass bottle

REFERENCES

• Can be lithiated with n-BuLi at the 2-position. Reaction of the metallated species with CO₂ gives 2-chloro-6-fluorobenzoic acid in 93% yield: Tetrahedron Lett., 37, 6551 (1996).