1-bromo-4-(hexyloxy)benzene

• ChemBase ID: 79436
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: Brc1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
• InChIKey: GKLMJONYGGTHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(hexyloxy)benzene
• IUPAC Traditional name: 1-bromo-4-(hexyloxy)benzene
• Synonyms: 1-(4-bromophenoxy)hexane; 4-n-Hexyloxybromobenzene; 1-Bromo-4-n-hexyloxybenzene; 4-正己氧基溴苯

Database IDs

• CAS Number: 30752-19-3
• MDL Number: MFCD00173753
• PubChem SID: 162044199
• PubChem CID: 520492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7973638
• LogD (pH = 7.4): 4.7973638
• Log P: 4.7973638
• Molar Refractivity: 63.2196 cm^3
• Polarizability: 24.757673 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F)
• Refractive Index: 1.5240

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%