1-chlorobutane

• ChemBase ID: 106209
• Molecular Formular: C4H9Cl
• Molecular Mass: 92.56726
• Monoisotopic Mass: 92.03927797
• SMILES: CCCCCl
• Canonical SMILES: CCCCCl
• InChI: InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
• InChIKey: VFWCMGCRMGJXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorobutane
• IUPAC Traditional name: 1-chlorobutane
• Synonyms: 1-Chlorobutane; 1-chlorobutane; 1-Chlorobutane, HPLC Grade; 1-CHLOROBUTANE, HPLC/SPECTRO GRADE; Butyl chloride; N-Butyl chloride; Chlorure de butyle; N-Propylcarbinyl chloride; 1-CHLOROBUTANE, CERTIFIED GRADE; 丁基氯; 1-氯丁烷; 1-氯丁烷, HPLC级

Database IDs

• CAS Number: 109-69-3
• EC Number: 203-696-6
• MDL Number: MFCD00001009
• Beilstein Number: 1730909
• Merck Index: 141560
• PubChem SID: 24872694; 24847640; 24846370; 24851833; 24865930; 162092919; 24861686
• PubChem CID: 8005
• CHEMBL: 47259
• Chemspider ID: 7714
• Unique Ingredient Identifier: ZP7R667SGD
• Wikipedia Title: 1-Chlorobutane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1599138
• LogD (pH = 7.4): 2.1599138
• Log P: 2.1599138
• Molar Refractivity: 25.1859 cm^3
• Polarizability: 9.914753 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.5 g/L (20 °C) in water; Miscible with methanol, ether
• Apperance: Colorless liquid; Liquid
• Melting Point: -123 °C(lit.); -123°C; -123.1°C; -123°C
• Boiling Point: 77-78 °C; 77-78 °C(lit.); 77-78°C; 77-78°C; 78°C
• Flash Point: 10.4 °F; -12 °C; -12°C(10°F); 17°C (62.6°F); -6°C
• Auto Ignition Point: 860 °F
• Density: 0.886; 0.886 g/ml; 0.886 g/mL at 25 °C(lit.); 0.89 g/mL
• Refractive Index: 1.4024; n20/D 1.402; n20/D 1.402(lit.)
• Vapor Pressure: 80.1 mm Hg @ 78.4 deg C; 80.1 mmHg ( 78.4 °C)
• Vapor Density: 3.2 (vs air); 3.2 g/L
• Partition Coefficient: 2.66
• Absorption Wavelength: λ: 220 nm Amax: 1.00; λ: 225 nm Amax: 0.35; λ: 250 nm Amax: 0.05; λ: 300-400 nm Amax: 0.01
• Transmittance: 230 nm, ≥65%; 240 nm, ≥95%; 250 nm, ≥98%

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EJ6300000
• European Hazard Symbols: Flammable (F)
• UN Number: 1127; UN1127
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11; R:11
• Safety Statements: 9-16-29; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 130
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1

  1
• Explode Limits: 10.1 %
• GHS Hazard statements: H225; H225-H303
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P273-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1127 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (GC); ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.8%; ≥99.9% (GC); 99%; 99.5%; 99.5+%; 99+%
• Grade: analytical standard; anhydrous; B&J Brand (product of Burdick & Jackson); biotech. grade; CHROMASOLV®; for HPLC; for protein sequence analysis; HPLC; HPLC grade; puriss. p.a.; purum; ReagentPlus®
• Suitability: corresponds for Infrared spectrum; in accordance for sequence analysis test
• Evaporation Residue: <0.0003%; ≤0.0003%; ≤0.001%
• Impurities: <0.002% water; <0.020% water; ≤0.0002% free alkali (as NH3); ≤0.001% free acid (as HCl); ≤0.001% non-volatile matter; ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.5% benzene (UV); ≤1% benzene
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: glass distillation
• λ: H2O reference
• Linear Formula: CH3(CH2)3Cl

DETAILS

Sigma Aldrich - 293229

Packaging
1 L in glass bottle

Sigma Aldrich - 19757

General description
Special brochure (85475) available at cost price.
Other Notes
Sales restrictions may apply

Sigma Aldrich - 34958

Packaging
1, 2, 4×2, 4×4 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 496170

Packaging
2 L in Sure/Seal™

Sigma Aldrich - 125008

Packaging
1, 2, 2.5 L in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 414255

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 09651

Packaging
Special packaging for direct use in common sequencers; contains 200 ml.

REFERENCES

• The Grignard reagent has been recommended as superior to EtMgBr for the preparation of ethynyl magnesium halides from acetylene. For details, see: Org. Synth. Coll., 8, 606 (1993); for generation and use of the Grignard in the Mn-Cu catalyzed 1,4-addition to an enone, see: Org. Synth. Coll., 9, 328 (1998).