6-chlorohexanoyl chloride

• ChemBase ID: 144653
• Molecular Formular: C6H10Cl2O
• Molecular Mass: 169.049
• Monoisotopic Mass: 168.0108703
• SMILES: C(CCC(=O)Cl)CCCl
• Canonical SMILES: ClCCCCCC(=O)Cl
• InChI: InChI=1S/C6H10Cl2O/c7-5-3-1-2-4-6(8)9/h1-5H2
• InChIKey: WZILXAPNPKMOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorohexanoyl chloride
• IUPAC Traditional name: 6-chlorohexanoyl chloride
• Synonyms: 6-Chlorohexanoyl chloride; 6-Chlorocaproyl chloride; 6-氯己酰氯

Database IDs

• CAS Number: 19347-73-0
• EC Number: 242-979-9
• MDL Number: MFCD00041436
• Beilstein Number: 1852393
• PubChem SID: 24874734; 162238865
• PubChem CID: 88014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.262139
• LogD (pH = 7.4): 2.262139
• Log P: 2.262139
• Molar Refractivity: 39.9118 cm^3
• Polarizability: 15.618123 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/7mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.400; 1.400 g/mL at 25 °C(lit.)
• Refractive Index: 1.4652; n20/D 1.4640(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• 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: 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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 96%
• Linear Formula: Cl(CH2)5COCl

DETAILS

Sigma Aldrich - 549940

Packaging
5 g in glass bottle