(4-butylphenyl)methanamine

• ChemBase ID: 52306
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: NCc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)CN
• InChI: InChI=1S/C11H17N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9,12H2,1H3
• InChIKey: IBVGSPOHLFKLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butylphenyl)methanamine
• IUPAC Traditional name: (4-butylphenyl)methanamine
• Synonyms: 4-Butylbenzylamine; 4-n-Butylbenzylamine; 4-正丁基苄胺

Database IDs

• CAS Number: 57802-79-6
• MDL Number: MFCD02258855
• PubChem SID: 162057069
• PubChem CID: 4029871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.046211172
• LogD (pH = 7.4): 0.8555981
• Log P: 2.9461417
• Molar Refractivity: 53.3756 cm^3
• Polarizability: 21.05436 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134°C/10mm; 89-91°C/1mm
• Density: 0.93

Safety Information

• Storage Warning: CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%