1-chloro-3,3-dimethylbutane

• ChemBase ID: 109488
• Molecular Formular: C6H13Cl
• Molecular Mass: 120.62042
• Monoisotopic Mass: 120.0705781
• SMILES: CC(C)(C)CCCl
• Canonical SMILES: ClCCC(C)(C)C
• InChI: InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3
• InChIKey: XGCKOSFYXBAPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,3-dimethylbutane
• IUPAC Traditional name: 1-chloro-3,3-dimethylbutane
• Synonyms: 1-CHLORO-3,3-DIMETHYLBUTANE; 1-Chloro-3,3-dimethylbutane; 1-氯-3,3-二甲基丁烷

Database IDs

• CAS Number: 2855-08-5
• EC Number: 220-665-2
• MDL Number: MFCD00018980
• Beilstein Number: 1731465
• PubChem SID: 162095298
• PubChem CID: 76111

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.74698
• LogD (pH = 7.4): 2.74698
• Log P: 2.74698
• Molar Refractivity: 34.2096 cm^3
• Polarizability: 13.593827 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C
• Flash Point: 7°C(44°F)
• Density: 0.867
• Refractive Index: 1.4170

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05211255

MP Biomedicals Rare Chemical collection