6-(bromomethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 82019
• Molecular Formular: C15H21Br
• Molecular Mass: 281.23124
• Monoisotopic Mass: 280.08266267
• SMILES: BrCc1cc2c(cc1)C(CCC2(C)C)(C)C
• Canonical SMILES: BrCc1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C15H21Br/c1-14(2)7-8-15(3,4)13-9-11(10-16)5-6-12(13)14/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: YRSSLQXZDTXEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
• Synonyms: 6-(Bromomethyl)-1,2,3,4-tetrahydro-1,1,4,4-tetramethylnaphthalene 90+%; 6-(bromomethyl)-1,2,3,4-tetrahydro-1,1,4,4-tetramethylNaphthalene; 6-(bromomethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

Database IDs

• CAS Number: 119435-90-4
• MDL Number: MFCD01313850
• PubChem SID: 162069138
• PubChem CID: 2735597

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.37237
• LogD (pH = 7.4): 5.37237
• Log P: 5.37237
• Molar Refractivity: 74.438 cm^3
• Polarizability: 28.578066 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 110-112°C/0.7mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 97%; 98%