1-chloro(2H9)butane

• ChemBase ID: 135332
• 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-chloro(^2H₉)butane
• IUPAC Traditional name: 1-chloro(^2H₉)butane
• Synonyms: Butyl-d9 chloride; 1-Chlorobutane-d9; 正丁基氯-d9; 1-氯丁烷-d9

Database IDs

• CAS Number: 175540-76-8
• MDL Number: MFCD00190401
• PubChem SID: 162229606
• PubChem CID: 71309222

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: 9.910306 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -123 °C(lit.)
• Boiling Point: 77-78 °C(lit.)
• Flash Point: 10.4 °F; -12 °C
• Density: 0.971 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: 11
• Safety Statements: 9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 101.44 by atom % calculation
• Linear Formula: CD3(CD2)2CD2Cl

DETAILS

Sigma Aldrich - 614483

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.