hexanoyl chloride

• ChemBase ID: 92313
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: ClC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)Cl
• InChI: InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
• InChIKey: YWGHUJQYGPDNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanoyl chloride
• IUPAC Traditional name: hexanoyl chloride
• Synonyms: Caproyl chloride; Hexanoyl chloride; Hexanoyl chloride; 正己酰氯; 己酰氯

Database IDs

• CAS Number: 142-61-0
• EC Number: 205-549-1
• MDL Number: MFCD00000760
• Beilstein Number: 506332
• Merck Index: 141763
• PubChem SID: 24849650; 24857726; 162079011; 24852920
• PubChem CID: 67340

CALCULATED PROPERTIES

• Molar Refractivity: 34.9321 cm^3
• Polarizability: 13.728507 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.344226
• LogD (pH = 7.4): 2.344226
• Log P: 2.344226

PROPERTIES

Physical Property

• Melting Point: -87°C
• Boiling Point: 150-153 °C(lit.); 150-153°C
• Flash Point: 122 °F; 50 °C; 50°C(122°F)
• Density: 0.963 g/mL at 25 °C(lit.); 0.971
• Refractive Index: 1.4260; n20/D 1.426; n20/D 1.426(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2920; UN2920
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-20/22-34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H301-H332-H314-H318-H226
• 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 2920 8/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99%; 97%; 98%
• Grade: purum
• Linear Formula: CH3(CH2)4COCl

DETAILS

Sigma Aldrich - 294659

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 156957

Packaging
25, 100, 500 mL in glass bottle