3-fluoro-4-methylbenzoyl chloride

• ChemBase ID: 7518
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1c(c(cc(c1)C(=O)Cl)F)C
• Canonical SMILES: ClC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C8H6ClFO/c1-5-2-3-6(8(9)11)4-7(5)10/h2-4H,1H3
• InChIKey: DPWCZSXNEGNALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzoyl chloride
• IUPAC Traditional name: 3-fluoro-4-methylbenzoyl chloride
• Synonyms: 3-Fluoro-4-methylbenzoyl chloride 97%; 3-Fluoro-4-methylbenzoyl chloride; 3-Fluoro-p-toluoyl chloride; 3-Fluoro-4-methylbenzoyl chloride; 3-氟-4-甲基苯甲酰氯

Database IDs

• CAS Number: 59189-97-8
• EC Number: 000-000-0
• MDL Number: MFCD00671774
• Beilstein Number: 7757348
• PubChem SID: 160970825
• PubChem CID: 2734875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8202817
• LogD (pH = 7.4): 2.8202817
• Log P: 2.8202817
• Molar Refractivity: 42.4303 cm^3
• Polarizability: 15.582377 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.250
• Refractive Index: 1.5325

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%