2-butyl-1-benzofuran

• ChemBase ID: 251296
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: o1c(cc2c1cccc2)CCCC
• Canonical SMILES: CCCCc1cc2c(o1)cccc2
• InChI: InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3
• InChIKey: OVJKFJDEVKABNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-benzofuran
• IUPAC Traditional name: 2-butyl-1-benzofuran
• Synonyms: 2-Butylbenzofuran; 2-n-Butylbenzo[b]furan; 2-butyl-1-benzofuran; 2-正丁基苯并[b]呋喃

Database IDs

• CAS Number: 4265-27-4
• EC Number: 224-250-7
• MDL Number: MFCD00005851
• Beilstein Number: 1365111
• PubChem SID: 164307206
• PubChem CID: 77951

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7435904
• LogD (pH = 7.4): 3.7435904
• Log P: 3.7435904
• Molar Refractivity: 53.7748 cm^3
• Polarizability: 22.071997 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116°C/8mm
• Flash Point: 101°C(213°F)
• Density: 0.987
• Refractive Index: 1.5350
• Hydrophobicity(logP): 4.788

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 98%