1-chlorooctane

• ChemBase ID: 107000
• Molecular Formular: C8H17Cl
• Molecular Mass: 148.67358
• Monoisotopic Mass: 148.10187822
• SMILES: CCCCCCCCCl
• Canonical SMILES: CCCCCCCCCl
• InChI: InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChIKey: CNDHHGUSRIZDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorooctane
• IUPAC Traditional name: 1-chlorooctane
• Synonyms: n-OCTYL CHLORIDE; 1-chlorooctane; Octyl chloride; 1-Chlorooctane; Capryl chloride; n-Octyl chloride; 正辛基氯; 1-氯辛烷

Database IDs

• CAS Number: 111-85-3
• EC Number: 203-915-5
• MDL Number: MFCD00001022
• Beilstein Number: 1697464
• PubChem SID: 162093226; 24867763; 24847650; 24855540
• PubChem CID: 8142

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9381886
• LogD (pH = 7.4): 3.9381886
• Log P: 3.9381886
• Molar Refractivity: 43.5899 cm^3
• Polarizability: 17.27875 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -58°C; -61 °C(lit.)
• Boiling Point: 182-183°C; 183 °C(lit.)
• Flash Point: 141.8 °F; 61 °C; 63°C(145°F)
• Density: 0.873; 0.875 g/mL at 25 °C(lit.)
• Refractive Index: 1.4298; n20/D 1.430(lit.); n20/D 1.431
• Vapor Pressure: 1 mmHg ( 22.2 °C)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 1993; UN3082
• German water hazard class: 3
• Hazard Class: 3; 9
• Packing Group: 3; III
• Risk Statements: 50/53
• Safety Statements: 57; 60-61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400-H410-H227; H410
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A; P273-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: CH3(CH2)7Cl

DETAILS

MP Biomedicals - 05202183

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 125156

Packaging
100, 500 mL in glass bottle