2-propylaniline

• ChemBase ID: 2679
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CCCc1ccccc1N
• Canonical SMILES: CCCc1ccccc1N
• InChI: InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
• InChIKey: WKURVXXDGMYSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylaniline
• IUPAC Traditional name: 2-propyl-aniline; 2-propylaniline
• Synonyms: 2-Propylaniline; 2-Propylaniline; 2-Propyl-Aniline; 2-丙基苯胺

Database IDs

• CAS Number: 1821-39-2
• EC Number: 217-346-5
• MDL Number: MFCD00009803
• PubChem SID: 160966128; 46505831; 24854238
• PubChem CID: 15759

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5152977
• LogD (pH = 7.4): 2.546466
• Log P: 2.5468786
• Molar Refractivity: 45.0016 cm^3
• Polarizability: 16.956299 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.39
• LOG S: -1.89
• Solubility (Water): 1.75e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Boiling Point: 222-224 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.547(lit.)
• Hydrophobicity(logP): 2.422

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• RTECS: BY8300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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%; 97%; TECH
• Linear Formula: CH3CH2CH2C6H4NH2

DETAILS

DrugBank - DB02970

Drug information: experimental

Sigma Aldrich - 237337

Packaging
5 g in glass bottle