2-chlorobutane

• ChemBase ID: 148180
• Molecular Formular: C4H9Cl
• Molecular Mass: 92.56726
• Monoisotopic Mass: 92.03927797
• SMILES: CCC(C)Cl
• Canonical SMILES: CCC(Cl)C
• InChI: InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3
• InChIKey: BSPCSKHALVHRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobutane
• IUPAC Traditional name: 2-chlorobutane
• Synonyms: sec-Butyl chloride; 2-Chlorobutane; 仲丁基氯; 氯代仲丁烷; 2-氯丁烷

Database IDs

• CAS Number: 78-86-4
• EC Number: 201-151-7
• MDL Number: MFCD00000871
• Beilstein Number: 1718770
• Merck Index: 141561
• PubChem SID: 24892543; 162242357
• PubChem CID: 6563

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.13192
• LogD (pH = 7.4): 2.13192
• Log P: 2.13192
• Molar Refractivity: 25.0037 cm^3
• Polarizability: 9.915698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -140 °C(lit.); -141 to -140°C
• Boiling Point: 67-69°C; 68-70 °C(lit.)
• Flash Point: -15 °C; -15°C(5°F); 5 °F
• Density: 0.873; 0.873 g/mL at 25 °C(lit.)
• Refractive Index: 1.3970; n20/D 1.396; n20/D 1.396(lit.)

Safety Information

• RTECS: EJ6475000
• European Hazard Symbols: Flammable (F)
• UN Number: 1127; UN1127
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 7/9-16-29; 9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; 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

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98+%
• Grade: purum
• Linear Formula: CH3CH2CHClCH3

DETAILS

Sigma Aldrich - C28898

Packaging
100, 250 mL in glass bottle