4-pentylaniline

• ChemBase ID: 79591
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: Nc1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)N
• InChI: InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3
• InChIKey: DGFTWBUZRHAHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylaniline
• IUPAC Traditional name: benzenamine, 4-pentyl-
• Synonyms: 4-Pentylaniline; 4-Pentylaniline; 4-n-Amylaniline; 4-n-Pentylaniline; 4-戊基苯胺; 4-正戊基苯胺

Database IDs

• CAS Number: 33228-44-3
• EC Number: 251-409-8
• MDL Number: MFCD00007926
• PubChem SID: 24853315; 162044354
• PubChem CID: 93162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3375719
• LogD (pH = 7.4): 3.4346251
• Log P: 3.4360158
• Molar Refractivity: 54.2036 cm^3
• Polarizability: 20.649376 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.53; n20/D 1.53(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)4C6H4NH2

DETAILS

Sigma Aldrich - 222135

Packaging
5 g in glass bottle