5-ethynyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 238279
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: C(#C)c1c2c(ccc1)CCCC2
• Canonical SMILES: C#Cc1cccc2c1CCCC2
• InChI: InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h1,5,7-8H,3-4,6,9H2
• InChIKey: RCQZSXQFCBGPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1-ethynyl-5,6,7,8-tetrahydronaphthalene
• Synonyms: 5-ethynyl-1,2,3,4-tetrahydronaphthalene

Database IDs

• MDL Number: MFCD17281923
• PubChem SID: 164294189
• PubChem CID: 21504153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5763354
• LogD (pH = 7.4): 3.5763354
• Log P: 3.5763354
• Molar Refractivity: 48.7125 cm^3
• Polarizability: 19.441927 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.984

Product Information

• Purity: 95%