1-chloro-4-fluoro-2-methylbenzene

• ChemBase ID: 7612
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: c1(ccc(c(c1)C)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H6ClF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
• InChIKey: NIOGDCDTKPQEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-fluoro-2-methylbenzene
• IUPAC Traditional name: 1-chloro-4-fluoro-2-methylbenzene
• Synonyms: 2-Chloro-5-fluorotoluene; 2-Chloro-5-fluorotoluene; 2-Chloro-5-fluorotoluene 95.5%; 2-氯-5-氟甲苯

Database IDs

• CAS Number: 33406-96-1
• EC Number: 251-508-6
• MDL Number: MFCD00040853
• Beilstein Number: 2041494
• PubChem SID: 160970919
• PubChem CID: 118475

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: 13.644341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-157°C; 156-157°C
• Flash Point: 51°C; 51°C(123°F)
• Density: 1.20
• Refractive Index: 1.50; 1.5000

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• 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-P280G-P305+P351+P338

Product Information

• Purity: 98%; 99%