6-bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 92651
• Molecular Formular: C15H21Br
• Molecular Mass: 281.23124
• Monoisotopic Mass: 280.08266267
• SMILES: Brc1cc2c(cc1C)C(C)(C)CCC2(C)C
• Canonical SMILES: Cc1cc2c(cc1Br)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C15H21Br/c1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3/h8-9H,6-7H2,1-5H3
• InChIKey: ONNHBALCPUEXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
• Synonyms: 6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene 98%

Database IDs

• CAS Number: 119999-22-3
• MDL Number: MFCD08235072
• PubChem SID: 162079349
• PubChem CID: 10039346

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.8818064
• LogD (pH = 7.4): 5.8818064
• Log P: 5.8818064
• Molar Refractivity: 74.2516 cm^3
• Polarizability: 28.602516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 92-95°C

Safety Information

• Storage Warning: Irritant/Keep Cold