1-chlorohexane

• ChemBase ID: 146682
• Molecular Formular: C6H13Cl
• Molecular Mass: 120.62042
• Monoisotopic Mass: 120.0705781
• SMILES: CCCCCCCl
• Canonical SMILES: CCCCCCCl
• InChI: InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
• InChIKey: MLRVZFYXUZQSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorohexane
• IUPAC Traditional name: 1-chlorohexane
• Synonyms: Hexyl chloride; 1-Chlorohexane; n-Hexyl chloride; 己基氯; 1-氯己烷

Database IDs

• CAS Number: 544-10-5
• EC Number: 208-859-5
• MDL Number: MFCD00001018
• Beilstein Number: 1731289
• Merck Index: 142144
• PubChem SID: 24854306; 24854887; 162240875; 24854885
• PubChem CID: 10992

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.049051
• LogD (pH = 7.4): 3.049051
• Log P: 3.049051
• Molar Refractivity: 34.3879 cm^3
• Polarizability: 13.593822 Å^3

PROPERTIES

Physical Property

• Melting Point: -94 °C(lit.); -94°C
• Boiling Point: 132-134°C; 133-134 °C(lit.)
• Flash Point: 26°C(78°F); 27 °C; 80.6 °F
• Density: 0.878; 0.879 g/mL at 25 °C(lit.)
• Refractive Index: 1.4199; n20/D 1.419; n20/D 1.419(lit.)

Safety Information

• UN Number: 1993; UN1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥99.0% (GC); ≥99.5% (GC); 98+%; 99%
• Grade: analytical standard; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)5Cl

DETAILS

Sigma Aldrich - 238465

Packaging
5, 100, 500 mL in glass bottle