4-butylaniline

• ChemBase ID: 88853
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N
• InChI: InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3
• InChIKey: OGIQUQKNJJTLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylaniline
• IUPAC Traditional name: benzenamine, 4-butyl-
• Synonyms: 4-butylaniline; 4-n-Butylaniline; 4-n-Butylaniline; p-n-BUTYLANILINE; 4-Butylaniline; 4-正丁基苯胺; 4-丁基苯胺

Database IDs

• CAS Number: 104-13-2
• EC Number: 203-177-4
• MDL Number: MFCD00007925
• Beilstein Number: 1447268
• PubChem SID: 162075751; 24847105
• PubChem CID: 7694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.892912
• LogD (pH = 7.4): 2.990055
• Log P: 2.9914472
• Molar Refractivity: 49.6026 cm^3
• Polarizability: 18.802355 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14°C
• Boiling Point: 133-134 °C/14 mmHg(lit.); 133-134/14°C; 250°C
• Flash Point: 101°C(213°F); 102 °C; 215.6 °F
• Density: 0.942; 0.945 g/mL at 25 °C(lit.)
• Refractive Index: 1.5350; n20/D 1.535(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: BW9470000
• European Hazard Symbols: Toxic (T); X
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/37/38
• Safety Statements: 23-26-36/37/39-45; 9-23-26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H315-H319-H335; H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3C6H4NH2

DETAILS

MP Biomedicals - 05206791

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112666

Packaging
5, 100, 500 g in glass bottle