1-bromo-4-propoxybenzene

• ChemBase ID: 79434
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: Brc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: VVPARGBRVKRZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-propoxybenzene
• IUPAC Traditional name: 1-bromo-4-propoxybenzene
• Synonyms: 1-bromo-4-propoxybenzene; 4-n-Propoxybromobenzene; 4-Bromo-n-propoxybenzene; 1-Bromo-4-n-propoxybenzene; 1-溴4-正丙氧基苯

Database IDs

• CAS Number: 39969-56-7
• MDL Number: MFCD00156160
• PubChem SID: 162044197
• PubChem CID: 2734198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4636576
• LogD (pH = 7.4): 3.4636576
• Log P: 3.4636576
• Molar Refractivity: 49.4166 cm^3
• Polarizability: 19.282509 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-240°C
• Flash Point: >110°C(230°F)
• Density: 1.356

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%