3,4-difluorobenzoyl chloride

• ChemBase ID: 9096
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: Fc1c(F)ccc(c1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C7H3ClF2O/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3H
• InChIKey: RPQWXGVZELKOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzoyl chloride
• IUPAC Traditional name: 3,4-difluorobenzoyl chloride
• Synonyms: 3,4-Difluorobenzoyl chloride 98%; 3,4-Difluorobenzoyl chloride; 3,4-Difluorobenzoyl chloride; 3,4-二氟苯甲酰氯

Database IDs

• CAS Number: 76903-88-3
• EC Number: 278-570-7
• MDL Number: MFCD00009930
• Beilstein Number: 4177619
• PubChem SID: 160972403; 24857450
• PubChem CID: 2724519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4495623
• LogD (pH = 7.4): 2.4495623
• Log P: 2.4495623
• Molar Refractivity: 37.6055 cm^3
• Polarizability: 13.681798 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-186°C; 185-186°C; 186°C
• Flash Point: 172.4 °F; 78 °C; 78°C; 78°C(172°F)
• Density: 1.402; 1.403; 1.403 g/mL at 25 °C(lit.)
• Refractive Index: 1.511; 1.5110; 1.5114; n20/D 1.5114(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, 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: 23-26-36/37/39-45; 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: F2C6H3COCl

DETAILS

Sigma Aldrich - 290246

Packaging
5, 25 g in glass bottle