1-chloro-2-methylpropane

• ChemBase ID: 127881
• Molecular Formular: C4H9Cl
• Molecular Mass: 92.56726
• Monoisotopic Mass: 92.03927797
• SMILES: CC(C)CCl
• Canonical SMILES: ClCC(C)C
• InChI: InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3
• InChIKey: QTBFPMKWQKYFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylpropane
• IUPAC Traditional name: isobutyl chloride
• Synonyms: Isobutyl chloride; 1-Chloro-2-methylpropane; Isobutyl chloride; 异丁基氯; 氯代异丁烷; 1-氯-2-甲基丙烷

Database IDs

• CAS Number: 513-36-0
• EC Number: 208-157-9
• MDL Number: MFCD00000954
• Beilstein Number: 635650
• Merck Index: 145138
• PubChem SID: 24881097; 162222198; 24850708
• PubChem CID: 10554
• CHEMBL: 160966
• Chemspider ID: 10114
• Wikipedia Title: Isobutyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.080318
• LogD (pH = 7.4): 2.080318
• Log P: 2.080318
• Molar Refractivity: 25.0565 cm^3
• Polarizability: 9.91483 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -131 °C(lit.); -131°C; -131°C
• Boiling Point: 68.25 - 69.25°C (341.4 - 342.4 K); 68-69 °C(lit.); 68-69°C
• Flash Point: -19 °C; -19.4 °C; -2.2 °F; -7°C(19°F)
• Density: 0.879; 0.883 g/mL at 25 °C(lit.); 877 g mL^-1
• Refractive Index: 1.3975; 1.398; n20/D 1.398; n20/D 1.398(lit.)
• Partition Coefficient: 2.486
• Henry Constant: 630 nmol Pa^-1 kg^-1
• Heat Capacity: 158.6 J K^-1 mol^-1
• Std enthalpy of combustion: -2.7012–-2.6844 MJ mol^-1

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1127; UN1127
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R11
• Safety Statements: 16; 16-29-33; S16, S29, S33
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS02
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 225; H225
• GHS Precautionary statements: 210; P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)2CHCH2Cl

DETAILS

Sigma Aldrich - 178004

Packaging
100, 500 mL in glass bottle