4-fluoro-3-methylbenzoyl chloride

• ChemBase ID: 7371
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1c(c(cc(c1)C(=O)Cl)C)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C8H6ClFO/c1-5-4-6(8(9)11)2-3-7(5)10/h2-4H,1H3
• InChIKey: FMFLKTDRPXYUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzoyl chloride
• IUPAC Traditional name: 4-fluoro-3-methylbenzoyl chloride
• Synonyms: 5-(Chlorocarbonyl)-2-fluorotoluene; 4-Fluoro-3-methylbenzoyl chloride 98%; 4-Fluoro-m-toluoyl chloride; 4-Fluoro-3-methylbenzoyl chloride; 4-Fluoro-3-methylbenzoyl chloride; 4-氟-3-甲基苯甲酰氯

Database IDs

• CAS Number: 455-84-5
• EC Number: 000-000-0
• MDL Number: MFCD01631426
• Beilstein Number: 1936532
• PubChem SID: 24881550; 160970678
• PubChem CID: 2774589

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: 15.581654 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-115°C/20mm; 110-115°C/20mm; 129-133 °C/17 mmHg(lit.); 129-133°C/17mm
• Flash Point: 208.4 °F; 98 °C; 98°C(208°F)
• Density: 1.215 g/mL at 25 °C(lit.); 1.22
• Refractive Index: 1.5313; n20/D 1.5320(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; 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: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CH3)COCl

DETAILS

Sigma Aldrich - 595004

Packaging
1, 5 g in glass bottle