2-chlorobenzoyl chloride

• ChemBase ID: 89754
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: O=C(c1c(cccc1)Cl)Cl
• Canonical SMILES: ClC(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H
• InChIKey: ONIKNECPXCLUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzoyl chloride
• IUPAC Traditional name: 2-chlorobenzoyl chloride; benzoyl chloride, 2-chloro-
• Synonyms: 2-chlorobenzoyl chloride; 2-Chlorobenzoyl chloride; 2-Chlorobenzoyl chloride 97%; 邻氯苯甲酰氯; 2-氯苯甲酰氯

Database IDs

• CAS Number: 609-65-4
• EC Number: 210-194-0
• MDL Number: MFCD00000660
• Beilstein Number: 386435
• PubChem SID: 24854234; 162076610; 24846630
• PubChem CID: 69110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.768203
• LogD (pH = 7.4): 2.768203
• Log P: 2.768203
• Molar Refractivity: 41.9775 cm^3
• Polarizability: 16.017103 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1°C; -4°C; -4--3 °C(lit.)
• Boiling Point: 237-239°C; 237-239°C; 238 °C(lit.)
• Flash Point: 124 °C; 125°C; 125°C(257°F); 255.2 °F
• Density: 1.379; 1.38; 1.382 g/mL at 25 °C(lit.)
• Refractive Index: 1.5718; 1.572; n20/D 1.572; n20/D 1.572(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• 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

Product Information

• Purity: ≥97.0% (HPLC); 95%; 97%
• Grade: purum
• Linear Formula: ClC6H4COCl

DETAILS

Sigma Aldrich - 103918

Packaging
5, 100, 500 g in glass bottle

REFERENCES

• Can be used to introduce a carboxyl group into an aromatic ring by Friedel-Crafts acylation, followed by cleavage of the resulting ketone with KO-t-Bu. With this aryl group, cleavage occurs in only one of the two possible senses. For an example, (ferrocenecarboxylic acid), see: Org. Synth. Coll., 6, 625 (1988).