2-chloro-6-fluoro-3-methylbenzoyl chloride

• ChemBase ID: 7652
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: c1cc(c(c(c1F)C(=O)Cl)Cl)C
• Canonical SMILES: ClC(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C8H5Cl2FO/c1-4-2-3-5(11)6(7(4)9)8(10)12/h2-3H,1H3
• InChIKey: XJFKTIHKOKWAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methylbenzoyl chloride
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylbenzoyl chloride
• Synonyms: 2-Chloro-6-fluoro-3-methylbenzoyl chloride; 2-Chloro-6-fluoro-3-methylbenzoyl chloride; 2-Chloro-6-fluoro-m-toluoyl chloride; 2-氯-6-氟-3-甲基苯甲酰氯

Database IDs

• CAS Number: 261762-82-7
• MDL Number: MFCD01631361
• PubChem SID: 160970959
• PubChem CID: 2773670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4243264
• LogD (pH = 7.4): 3.4243264
• Log P: 3.4243264
• Molar Refractivity: 47.2351 cm^3
• Polarizability: 17.566687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5260; 1.527

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%