2,2-dimethylbutanoyl chloride

• ChemBase ID: 302529
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: CCC(C)(C)C(=O)Cl
• Canonical SMILES: CCC(C(=O)Cl)(C)C
• InChI: InChI=1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
• InChIKey: LDJUYMIFFNTKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbutanoyl chloride
• IUPAC Traditional name: 2,2-dimethyl-butyryl chloride
• Synonyms: 2,2-Dimethylbutyryl chloride; 2,2-二甲基丁酰氯

Database IDs

• CAS Number: 5856-77-9
• EC Number: 227-478-5
• MDL Number: MFCD03093071
• Beilstein Number: 1743935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.554089
• LogD (pH = 7.4): 2.554089
• Log P: 2.554089
• Molar Refractivity: 34.8056 cm^3
• Polarizability: 13.729071 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133°C
• Flash Point: 29°C(84°F)
• Density: 0.980
• Refractive Index: 1.4240

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2920
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 10-34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%