7-bromo-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 293437
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: Brc1cc2c(cc1)CCNC2
• Canonical SMILES: Brc1ccc2c(c1)CNCC2
• InChI: InChI=1S/C9H10BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
• InChIKey: OYODEQFZAJVROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-bromo-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-Bromo-1,2,3,4-tetrahydroisoquinoline; 7-Bromo-1,2,3,4-tetrahydroisoquinoline; 7-溴-1,2,3,4-四氢异喹啉

Database IDs

• CAS Number: 17680-55-6
• MDL Number: MFCD06739047
• PubChem SID: 180678968
• PubChem CID: 10729255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7735641
• LogD (pH = 7.4): 0.5432962
• Log P: 2.3402357
• Molar Refractivity: 50.2384 cm^3
• Polarizability: 19.293755 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%