3-chloro-3-methylhexane

• ChemBase ID: 295594
• Molecular Formular: C7H15Cl
• Molecular Mass: 134.647
• Monoisotopic Mass: 134.08622816
• SMILES: CCCC(C)(CC)Cl
• Canonical SMILES: CCCC(CC)(Cl)C
• InChI: InChI=1S/C7H15Cl/c1-4-6-7(3,8)5-2/h4-6H2,1-3H3
• InChIKey: UTKDCNDVTOWUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-methylhexane
• IUPAC Traditional name: 3-chloro-3-methylhexane
• Synonyms: 3-Chloro-3-methylhexane; 3-氯-3-甲基己烷

Database IDs

• CAS Number: 43197-78-0
• MDL Number: MFCD00060778
• PubChem SID: 180681125
• PubChem CID: 142659

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.379588
• LogD (pH = 7.4): 3.379588
• Log P: 3.379588
• Molar Refractivity: 38.7669 cm^3
• Polarizability: 15.437817 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C
• Flash Point: 35°C(95°F)
• Density: 0.879
• Refractive Index: 1.4265

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226

Product Information

• Purity: 97%