2,5-difluorobenzoyl chloride

• ChemBase ID: 9100
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: c1(ccc(c(c1)C(=O)Cl)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Cl)F
• InChI: InChI=1S/C7H3ClF2O/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3H
• InChIKey: RLRUKKDFNWXXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzoyl chloride
• IUPAC Traditional name: 2,5-difluorobenzoyl chloride
• Synonyms: 2,5-Difluorobenzoyl chloride 98%; 2,5-Difluorobenzoyl chloride; 2,5-Difluorobenzoyl chloride; 2,5-二氟苯甲酰氯

Database IDs

• CAS Number: 35730-09-7
• EC Number: 252-701-8
• MDL Number: MFCD00009929
• Beilstein Number: 2046666
• PubChem SID: 24855704; 160972407
• PubChem CID: 588082

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: 13.6868515 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83°C/14mm; 92-93 °C/34 mmHg(lit.); 92-93°C/34mm
• Flash Point: 138.2 °F; 59 °C; 59°C; 93°C(199°F)
• Density: 1.425; 1.425 g/mL at 25 °C(lit.)
• Refractive Index: 1.515; 1.5150; n20/D 1.515(lit.)

Safety Information

• Storage Warning: Corrosive/Flammable/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; 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: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2

Product Information

• Purity: 96%; 98%
• Linear Formula: F2C6H3COCl

DETAILS

Sigma Aldrich - 259365

Packaging
5 g in glass bottle