1-chloro-2-fluoro-4-methylbenzene

• ChemBase ID: 69678
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: c1(cc(c(cc1)Cl)F)C
• Canonical SMILES: Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H6ClF/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: MHXNHUSVBYUTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-4-methylbenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-4-methylbenzene
• Synonyms: 4-Chloro-3-fluorotoluene; 1-Chloro-2-fluoro-4-Methylbenzene; 4-Chloro-3-fluorotoluene; 4-氯-3-氟甲苯

Database IDs

• CAS Number: 5527-94-6
• MDL Number: MFCD00143295
• PubChem SID: 162035404
• PubChem CID: 2736590

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: 13.671771 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-158°C
• Density: 1.2

Safety Information

• Storage Warning: IRRITANT; Irritant/Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P280H-P305+P351+P338

Product Information

• Purity: 95+%; 98%