7-bromo-1-chloroisoquinoline

• ChemBase ID: 90910
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: Brc1cc2c(cc1)ccnc2Cl
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C9H5BrClN/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-5H
• InChIKey: UMSWWSIVPWVJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-chloroisoquinoline
• IUPAC Traditional name: 7-bromo-1-chloroisoquinoline
• Synonyms: 7-Bromo-1-chloroisoquinoline; 7-Bromo-1-chloroisoquinoline; 7-溴-1-氯异喹啉

Database IDs

• CAS Number: 215453-51-3
• EC Number: 000-000-0
• MDL Number: MFCD04039320
• Beilstein Number: 8404252
• PubChem SID: 162077619
• PubChem CID: 6502024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.338019
• LogD (pH = 7.4): 3.3380246
• Log P: 3.3380246
• Molar Refractivity: 53.8402 cm^3
• Polarizability: 21.59638 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°C; 122-126°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon
• 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%