1-butyl-4-chlorobenzene

• ChemBase ID: 87558
• Molecular Formular: C10H13Cl
• Molecular Mass: 168.66322
• Monoisotopic Mass: 168.0705781
• SMILES: Clc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
• InChIKey: SKNUPXIXICTRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-chlorobenzene
• IUPAC Traditional name: 1-butyl-4-chlorobenzene
• Synonyms: 1-n-Butyl-4-chlorobenzene; 4-Chloro-n-butylbenzene; 1-n-Butyl-4-chlorobenzene; 4-正丁基氯苯

Database IDs

• CAS Number: 15499-27-1
• MDL Number: MFCD00051926
• Beilstein Number: 1860506
• PubChem SID: 162074598
• PubChem CID: 524314

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.424418
• LogD (pH = 7.4): 4.424418
• Log P: 4.424418
• Molar Refractivity: 49.707 cm^3
• Polarizability: 19.482256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225-228°C
• Density: 1.00
• Refractive Index: 1.5098

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%