4-iodobenzoyl chloride

• ChemBase ID: 91177
• Molecular Formular: C7H4ClIO
• Molecular Mass: 266.46353
• Monoisotopic Mass: 265.89954043
• SMILES: O=C(c1ccc(cc1)I)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C7H4ClIO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H
• InChIKey: NJAKCIUOTIPYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzoyl chloride
• IUPAC Traditional name: 4-iodobenzoyl chloride
• Synonyms: 4-Iodobenzoyl chloride 98%; 4-Iodobenzoyl chloride; p-Iodobenzoyl chloride; 4-碘苯甲酰氯

Database IDs

• CAS Number: 1711-02-0
• EC Number: 216-974-7
• MDL Number: MFCD00001058
• Beilstein Number: 774718
• PubChem SID: 24855184; 162077881
• PubChem CID: 74373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.093103
• LogD (pH = 7.4): 3.093103
• Log P: 3.093103
• Molar Refractivity: 50.5352 cm^3
• Polarizability: 19.390993 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65°C; 61-65°C; 63-65 °C(lit.)
• Boiling Point: 120-121 °C/1 mmHg(lit.); 120-121°C/1mm; 120-121°C/1mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• 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: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H4COCl

DETAILS

Sigma Aldrich - 252123

Application
Used in a synthesis of pyrroles from imines and acetylenes mediated by isocyanides versus palladium catalysis.1
Packaging
5, 25 g in glass bottle