1-chloro-3-fluoro-2-methylbenzene

• ChemBase ID: 7673
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: c1ccc(c(c1F)C)Cl
• Canonical SMILES: Cc1c(F)cccc1Cl
• InChI: InChI=1S/C7H6ClF/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: FNPVYRJTBXHIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-methylbenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-methylbenzene
• Synonyms: 2-Chloro-6-fluorotoluene; 2-Chloro-6-fluorotoluene; 1-Chloro-3-fluoro-2-methylbenzene; 2-Chloro-6-fluorotoluene 98%; 1-Chloro-3-fluoro-2-methylbenzene; 2-氯-6-氟甲苯

Database IDs

• CAS Number: 443-83-4
• EC Number: 207-141-9
• MDL Number: MFCD00000570
• Beilstein Number: 1932657
• PubChem SID: 24848496; 160970980
• PubChem CID: 9933

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: 13.65247 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: 120.2 °F; 46°C; 46°C(114°F); 49 °C
• Density: 1.191; 1.191 g/mL at 25 °C(lit.); 1.195
• Refractive Index: 1.503; 1.5030; n20/D 1.504; n20/D 1.504(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Irritant/Flammable
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-36/37/38
• Safety Statements: 23-26-37; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332; H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338; P280
• 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: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3C6H3(Cl)F

DETAILS

Sigma Aldrich - 141224

Packaging
250 g in glass bottle