2-chloro-2-methylhexane

• ChemBase ID: 295585
• Molecular Formular: C7H15Cl
• Molecular Mass: 134.647
• Monoisotopic Mass: 134.08622816
• SMILES: CCCCC(C)(C)Cl
• Canonical SMILES: CCCCC(Cl)(C)C
• InChI: InChI=1S/C7H15Cl/c1-4-5-6-7(2,3)8/h4-6H2,1-3H3
• InChIKey: KBOBQLJBYKKAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-methylhexane
• IUPAC Traditional name: 2-chloro-2-methylhexane
• Synonyms: 2-Chloro-2-methylhexane; 2-氯-2-甲基己烷

Database IDs

• CAS Number: 4398-65-6
• MDL Number: MFCD00060779
• PubChem SID: 180681116
• PubChem CID: 138224

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.301634
• LogD (pH = 7.4): 3.301634
• Log P: 3.301634
• Molar Refractivity: 38.8439 cm^3
• Polarizability: 15.437734 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%