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

• ChemBase ID: 64743
• Molecular Formular: C10H11Br
• Molecular Mass: 211.09834
• Monoisotopic Mass: 210.00441235
• SMILES: C1CCc2c(C1)c(ccc2)Br
• Canonical SMILES: Brc1cccc2c1CCCC2
• InChI: InChI=1S/C10H11Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2
• InChIKey: WDNLCUAIHSXPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1-bromo-5,6,7,8-tetrahydronaphthalene
• Synonyms: 5-Bromo-1,2,3,4-tetrahydronaphthalene; 5-Bromo-1,2,3,4-tetrahydro-naphthalene

Database IDs

• CAS Number: 6134-55-0
• MDL Number: MFCD08361743
• PubChem SID: 162030482
• PubChem CID: 98891

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1942525
• LogD (pH = 7.4): 4.1942525
• Log P: 4.1942525
• Molar Refractivity: 51.163 cm^3
• Polarizability: 19.522678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%