4-chloro-1-fluoro-2-methylbenzene

• ChemBase ID: 7177
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: c1(ccc(c(c1)C)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)F
• InChI: InChI=1S/C7H6ClF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: JOXXHDGUTVUBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-chloro-1-fluoro-2-methylbenzene
• Synonyms: 5-Chloro-2-fluorotoluene; 5-Chloro-2-fluorotoluene; 4-Chloro-1-fluoro-2-methylbenzene; 5-Chloro-2-fluorotoluene 99%; 4-Chloro-1-fluoro-2-methylbenzene; 5-氯-2-氟甲苯

Database IDs

• CAS Number: 452-66-4
• EC Number: 207-204-0
• MDL Number: MFCD00018504
• Beilstein Number: 1931799
• PubChem SID: 24867565; 160970484
• PubChem CID: 2725113

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.233414
• LogD (pH = 7.4): 3.233414
• Log P: 3.233414
• Molar Refractivity: 36.1204 cm^3
• Polarizability: 13.6460085 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156°C; 157-159 °C/752 mmHg(lit.); 157-159°C
• Flash Point: 120.2 °F; 48°C(118°F); 49 °C; 49°C
• Density: 1.188; 1.188 g/mL at 25 °C(lit.); 1.19
• Refractive Index: 1.5; 1.5000; n20/D 1.4995(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338; 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%
• Linear Formula: CH3C6H3(Cl)F

DETAILS

MP Biomedicals - 05203227

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 440094

Packaging
5, 25 mL in glass bottle
Application
Employed in the syntheses of potent and long-lasting calcium agonists,1 and topically active carbonic anhydrase inhibitors.2