4-cyanobenzoyl chloride

• ChemBase ID: 87952
• Molecular Formular: C8H4ClNO
• Molecular Mass: 165.57646
• Monoisotopic Mass: 164.99814143
• SMILES: N#Cc1ccc(cc1)C(=O)Cl
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
• InChIKey: USEDMAWWQDFMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobenzoyl chloride
• IUPAC Traditional name: 4-cyanobenzoyl chloride
• Synonyms: 4-Cyanobenzoyl chloride; p-CYANOBENZOYL CHLORIDE; 4-(Chlorocarbonyl)benzonitrile; 4-Cyanobenzoyl chloride 98%; 4-氰基苯甲酰氯

Database IDs

• CAS Number: 6068-72-0
• EC Number: 228-005-5
• MDL Number: MFCD00001822
• Beilstein Number: 386729
• PubChem SID: 162074992; 24847629
• PubChem CID: 80172

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.0202546
• LogD (pH = 7.4): 2.0202546
• Log P: 2.0202546
• Molar Refractivity: 42.8943 cm^3
• Polarizability: 15.927357 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 66-70°C; 68-70 °C(lit.); 68-70°C

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; Moisture 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; R:34-36/37/38
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 否
• 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: 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: 98%
• Linear Formula: NCC6H4COCl

DETAILS

MP Biomedicals - 05224113

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124826

Packaging
1, 5, 25 g in glass bottle