2,6-difluoro-3-methylbenzoyl chloride

• ChemBase ID: 8962
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: c1cc(c(c(c1F)C(=O)Cl)F)C
• Canonical SMILES: ClC(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C8H5ClF2O/c1-4-2-3-5(10)6(7(4)11)8(9)12/h2-3H,1H3
• InChIKey: LXCIIPPXRHOCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-methylbenzoyl chloride
• IUPAC Traditional name: 2,6-difluoro-3-methylbenzoyl chloride
• Synonyms: 2,6-Difluoro-3-methylbenzoyl chloride; 2,6-Difluoro-m-toluoyl chloride; 2,6-Difluoro-3-methylbenzoyl chloride; 2,6-二氟-3-甲基苯甲酰氯

Database IDs

• CAS Number: 261763-39-7
• EC Number: 000-000-0
• MDL Number: MFCD01631334
• PubChem SID: 24883598; 160972269
• PubChem CID: 2774145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9629836
• LogD (pH = 7.4): 2.9629836
• Log P: 2.9629836
• Molar Refractivity: 42.6467 cm^3
• Polarizability: 15.414416 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.3114 g/mL at 25 °C(lit.)
• Refractive Index: 1.5005; n20/D 1.4990(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3C6H2(F)2COCl

DETAILS

Sigma Aldrich - 648698

Packaging
1 g in glass bottle