1-chloroheptane

• ChemBase ID: 78311
• Molecular Formular: C7H15Cl
• Molecular Mass: 134.647
• Monoisotopic Mass: 134.08622816
• SMILES: ClCCCCCCC
• Canonical SMILES: CCCCCCCCl
• InChI: InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3
• InChIKey: DZMDPHNGKBEVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroheptane
• IUPAC Traditional name: 1-chloroheptane
• Synonyms: 1-Chloroheptane; 2-CHLOROHEPTANE; Heptyl chloride; 1-Chloroheptane; 庚基氯; 1-氯庚烷

Database IDs

• CAS Number: 629-06-1
• EC Number: 211-070-9
• MDL Number: MFCD00001021
• Beilstein Number: 1697159
• PubChem SID: 24854867; 162043080; 24846934
• PubChem CID: 12371

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4936197
• LogD (pH = 7.4): 3.4936197
• Log P: 3.4936197
• Molar Refractivity: 38.9889 cm^3
• Polarizability: 15.43579 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -69 °C(lit.); -69°C
• Boiling Point: 159-161 °C(lit.); 159-161°C
• Flash Point: 100.4 °F; 38 °C; 38°C
• Density: 0.881; 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.); n20/D 1.426

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38-52/53
• Safety Statements: 26-36-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: ≥95% (GC); 99%
• Grade: technical
• Linear Formula: CH3(CH2)6Cl

DETAILS

MP Biomedicals - 05202167

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 109746

Packaging
5, 100, 500 mL in glass bottle