2-chloro-4-fluoro-1-methylbenzene

• ChemBase ID: 7480
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: c1c(cc(c(c1)C)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H6ClF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
• InChIKey: CSARJIQZOSVYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-methylbenzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-methylbenzene
• Synonyms: 2-Chloro-4-fluorotoluene; 2-Chloro-4-fluoro-1-methylbenzene; 2-Chloro-4-fluorotoluene; 2-Chloro-4-fluorotoluene 98%; 2-氯-4-氟甲苯

Database IDs

• CAS Number: 452-73-3
• EC Number: 207-209-8
• MDL Number: MFCD00000572
• Beilstein Number: 1931690
• PubChem SID: 160970787; 24854884
• PubChem CID: 96747

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: 13.651684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-156 °C(lit.); 154-156°C; 154-156°C
• Flash Point: 122 °F; 50 °C; 50°C; 50°C(122°F)
• Density: 1.197 g/mL at 25 °C(lit.); 1.198; 1.20
• Refractive Index: 1.499; 1.4990; n20/D 1.499(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: 97%; 98%; 99%
• Linear Formula: CH3C6H3(Cl)F

DETAILS

MP Biomedicals - 05206192

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 247693

Packaging
25 g in glass bottle