5-fluoro-2-methylbenzoyl chloride

• ChemBase ID: 7212
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1(ccc(c(c1)C(=O)Cl)C)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C8H6ClFO/c1-5-2-3-6(10)4-7(5)8(9)11/h2-4H,1H3
• InChIKey: HBAQRSDZSVESSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methylbenzoyl chloride
• IUPAC Traditional name: 5-fluoro-2-methylbenzoyl chloride
• Synonyms: 5-Fluoro-o-toluoyl chloride; 5-Fluoro-2-methylbenzoyl chloride; 5-Fluoro-2-methylbenzoyl chloride 97%; 5-Fluoro-2-methylbenzoyl chloride; 5-氟-2-甲基苯甲酰氯

Database IDs

• CAS Number: 21900-39-0
• MDL Number: MFCD00236681
• Beilstein Number: 2574820
• PubChem SID: 24884062; 160970519
• PubChem CID: 2737383

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: 15.581779 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C/24 mmHg(lit.); 108°C/24mm; 108°C/24mm
• Flash Point: 186.8 °F; 86 °C
• Density: 1.27; 1.270; 1.270 g/mL at 25 °C(lit.)
• Refractive Index: 1.532; 1.5320; n20/D 1.532(lit.)

Safety Information

• Storage Warning: Corrosive; KEEP COLD, 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: 34
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-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%; 98%
• Linear Formula: CH3C6H3(F)COCl

DETAILS

Apollo Scientific Ltd - PC3823CG

Intermediate for tricyclic azepine, oxytocin & vasopressin receptor antagonists, USP 5,532,235 (1996).

Sigma Aldrich - 654779

Packaging
1, 5 g in glass bottle