cyclohexanecarbonyl chloride

• ChemBase ID: 151744
• Molecular Formular: C7H11ClO
• Molecular Mass: 146.61464
• Monoisotopic Mass: 146.04984265
• SMILES: C1CCC(CC1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1CCCCC1
• InChI: InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: RVOJTCZRIKWHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanecarbonyl chloride
• IUPAC Traditional name: cyclohexanecarbonyl chloride
• Synonyms: Cyclohexanecarboxylic acid chloride; Hexahydrobenzoyl chloride; Cyclohexanecarbonyl chloride; 六氢苯甲酰氯; 环己甲酰氯

Database IDs

• CAS Number: 2719-27-9
• EC Number: 220-322-7
• MDL Number: MFCD00001456
• Beilstein Number: 742163
• PubChem SID: 24849651; 162245894
• PubChem CID: 75938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4234862
• LogD (pH = 7.4): 2.4234862
• Log P: 2.4234862
• Molar Refractivity: 37.7044 cm^3
• Polarizability: 14.844947 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183-185°C; 184 °C(lit.)
• Flash Point: 194 °F; 66°C(150°F); 90 °C
• Density: 1.079 g/mL at 20 °C; 1.088; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.4700; n20/D 1.469; n20/D 1.469(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34-37
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H227; H314
• GHS Precautionary statements: P210-P301+P310-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 3265 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 97+%; 98%
• Grade: purum
• Linear Formula: C6H11COCl

DETAILS

Sigma Aldrich - 156965

Packaging
5, 25, 100 g in glass bottle