3-chloro-3-methylbut-1-ene

• ChemBase ID: 111048
• Molecular Formular: C5H9Cl
• Molecular Mass: 104.57796
• Monoisotopic Mass: 104.03927797
• SMILES: CC(C)(Cl)C=C
• Canonical SMILES: C=CC(Cl)(C)C
• InChI: InChI=1S/C5H9Cl/c1-4-5(2,3)6/h4H,1H2,2-3H3
• InChIKey: KECJPTAJLDCQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-methylbut-1-ene
• IUPAC Traditional name: 3-chloro-3-methylbut-1-ene
• Synonyms: 3-CHLORO-3-METHYL-1-BUTENE

Database IDs

• CAS Number: 2190-48-9
• PubChem SID: 162096216
• PubChem CID: 137471

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2644162
• LogD (pH = 7.4): 2.2644162
• Log P: 2.2644162
• Molar Refractivity: 29.532 cm^3
• Polarizability: 11.514099 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217546

MP Biomedicals Rare Chemical collection