4-propylaniline

• ChemBase ID: 146681
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CCCc1ccc(cc1)N
• Canonical SMILES: CCCc1ccc(cc1)N
• InChI: InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3
• InChIKey: OAPDPORYXWQVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylaniline
• IUPAC Traditional name: benzenamine, 4-propyl-
• Synonyms: 4-Propylaniline; 4-n-Propylaniline; 4-propylaniline; 4-丙基苯胺; 4-正丙基苯胺

Database IDs

• CAS Number: 2696-84-6
• EC Number: 220-271-0
• MDL Number: MFCD00007924
• Beilstein Number: 2205524
• PubChem SID: 162240874; 24854239
• PubChem CID: 75908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4479387
• LogD (pH = 7.4): 2.54548
• Log P: 2.5468786
• Molar Refractivity: 45.0016 cm^3
• Polarizability: 16.955353 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Boiling Point: 224-226 °C(lit.); 224-226°C
• Flash Point: 103°C(217°F); 104 °C; 219.2 °F
• Density: 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.5430; n20/D 1.543(lit.)
• Hydrophobicity(logP): 2.472

Safety Information

• Storage Warning: Light Sensitive
• RTECS: BY8320000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37/39; 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-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: 95%; 98%
• Linear Formula: CH3CH2CH2C6H4NH2

DETAILS

Sigma Aldrich - 237345

Packaging
1, 5 g in glass bottle