3,5-difluorobenzoyl chloride

• ChemBase ID: 9094
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: c1(cc(cc(c1)C(=O)Cl)F)F
• Canonical SMILES: ClC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C7H3ClF2O/c8-7(11)4-1-5(9)3-6(10)2-4/h1-3H
• InChIKey: OYZWEOORLJBPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzoyl chloride
• IUPAC Traditional name: 3,5-difluorobenzoyl chloride
• Synonyms: 3,5-Difluorobenzoyl chloride 98%; 3,5-Difluorobenzoyl chloride; 3,5-Difluorobenzoyl chloride; 3,5-二氟苯甲酰氯

Database IDs

• CAS Number: 129714-97-2
• MDL Number: MFCD00010309
• Beilstein Number: 4307685
• PubChem SID: 160972401; 24857451
• PubChem CID: 145600

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: 13.684494 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-175°C; 173-175°C
• Flash Point: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• Density: 1.41
• Refractive Index: 1.5028; 1.5030; 1.5031; n20/D 1.5031(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; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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: 98%; 98+%
• Linear Formula: F2C6H3COCl

DETAILS

Sigma Aldrich - 290254

Packaging
5, 25 g in glass bottle