1,4-difluoro-2-methylbenzene

• ChemBase ID: 9400
• Molecular Formular: C7H6F2
• Molecular Mass: 128.1193464
• Monoisotopic Mass: 128.04375663
• SMILES: c1(ccc(c(c1)C)F)F
• Canonical SMILES: Fc1ccc(c(c1)C)F
• InChI: InChI=1S/C7H6F2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: YSNVKDGEALPJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-methylbenzene
• IUPAC Traditional name: 1,4-difluoro-2-methylbenzene
• Synonyms: 2,5-Difluorotoluene; 2,5-Difluorotoluene; 2,5-Difluorotoluene 98%; 1,4-difluoro-2-methylbenzene; 2,5-二氟甲苯

Database IDs

• CAS Number: 452-67-5
• EC Number: 207-205-6
• MDL Number: MFCD00000347
• Beilstein Number: 2041492
• PubChem SID: 160972707
• PubChem CID: 67980

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7720711
• LogD (pH = 7.4): 2.7720711
• Log P: 2.7720711
• Molar Refractivity: 31.532 cm^3
• Polarizability: 11.483347 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35 - -33°C; -35°C; -35°C
• Boiling Point: 115-117°C; 116-117°C; 117 °C/775 mmHg(lit.); 117°C
• Flash Point: 12°C; 12°C(53°F); 13 °C; 55.4 °F
• Density: 1.36; 1.36 g/mL at 25 °C(lit.); 1.360
• Refractive Index: 1.4509; 1.4520; 1.4530; n20/D 1.452(lit.)
• Hydrophobicity(logP): 2.927

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2388
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 16-26-29-33-37; 16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• 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 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C6H3F2

DETAILS

Sigma Aldrich - 323748

Packaging
25 g in glass bottle