6-bromo-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 52583
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: N1CCCc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C9H10BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2
• InChIKey: WEHMHBSITKCQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-bromo-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-Bromo-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 22190-35-8
• MDL Number: MFCD07626398; MFCD04966989
• PubChem SID: 162057346
• PubChem CID: 4715029

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6241252
• LogD (pH = 7.4): 2.6982021
• Log P: 2.6992338
• Molar Refractivity: 51.7852 cm^3
• Polarizability: 18.937159 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.35

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%