1,6-dichlorohexane

• ChemBase ID: 74494
• Molecular Formular: C6H12Cl2
• Molecular Mass: 155.06548
• Monoisotopic Mass: 154.03160574
• SMILES: ClCCCCCCCl
• Canonical SMILES: ClCCCCCCCl
• InChI: InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2
• InChIKey: OVISMSJCKCDOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dichlorohexane
• IUPAC Traditional name: hexane, 1,6-dichloro-
• Synonyms: 1,6-Dichlorohexane; Hexamethylene dichloride; 1,6-Dichlorohexane; 六亚甲基二氯; 1,6-二氯己烷

Database IDs

• CAS Number: 2163-00-0
• EC Number: 218-491-7
• MDL Number: MFCD00001020
• Beilstein Number: 773673
• PubChem SID: 24894021; 162039413
• PubChem CID: 16551

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9669645
• LogD (pH = 7.4): 2.9669645
• Log P: 2.9669645
• Molar Refractivity: 39.3676 cm^3
• Polarizability: 15.443746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13°C
• Boiling Point: 204-205°C; 87-90 °C/15 mmHg(lit.)
• Flash Point: 170.6 °F; 73°C(163°F); 77 °C
• Density: 1.067; 1.068 g/mL at 25 °C(lit.)
• Refractive Index: 1.4568; n20/D 1.457(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082; UN3082
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-52/53; 52/53
• Safety Statements: 26-36-61; 61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H400-H410-H227
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: Cl(CH2)6Cl

DETAILS

MP Biomedicals - 05212105

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D63809

Packaging
5, 100, 500 g in glass bottle