1,2-difluoro-4-methylbenzene

• ChemBase ID: 9397
• Molecular Formular: C7H6F2
• Molecular Mass: 128.1193464
• Monoisotopic Mass: 128.04375663
• SMILES: c1c(c(cc(c1)C)F)F
• Canonical SMILES: Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H6F2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: FZMPLKVGINKUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-methylbenzene
• IUPAC Traditional name: 1,2-difluoro-4-methylbenzene
• Synonyms: 1,2-Difluoro-4-methylbenzene; 3,4-Difluorotoluene 99%; 3,4-Difluorotoluene; 3,4-Difluorotoluene; 1,2-Difluoro-4-methylbenzene; 3,4-二氟甲苯

Database IDs

• CAS Number: 2927-34-6
• MDL Number: MFCD00075087
• PubChem SID: 24860457; 160972704
• PubChem CID: 2733400

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: 11.4792795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 110-113 °C(lit.); 110-113°C; 110-113°C
• Flash Point: 25 °C; 25°C; 25°C(77°F); 77 °F
• Density: 1.12; 1.12 g/mL at 25 °C(lit.); 1.120
• Refractive Index: 1.4473; 1.4489; 1.4500; n20/D 1.45(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16-29-33; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: 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 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3C6H3F2

DETAILS

Sigma Aldrich - 337102

Packaging
5 g in glass bottle