3-methyl-N-propylaniline

• ChemBase ID: 35599
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: N(c1cc(ccc1)C)CCC
• Canonical SMILES: CCCNc1cccc(c1)C
• InChI: InChI=1S/C10H15N/c1-3-7-11-10-6-4-5-9(2)8-10/h4-6,8,11H,3,7H2,1-2H3
• InChIKey: IUNVPXVTJRNCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-propylaniline
• IUPAC Traditional name: 3-methyl-N-propylaniline
• Synonyms: N-(3-Methylphenyl)-N-propylamine; Propyl-m-tolylamine; N-Propyl-m-toluidine; 丙基-间甲苯胺; N-丙基-间甲苯胺

Database IDs

• CAS Number: 142031-46-7
• MDL Number: MFCD03093926
• PubChem SID: 24878054; 160998906
• PubChem CID: 4196607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6898012
• LogD (pH = 7.4): 2.8365417
• Log P: 2.8387756
• Molar Refractivity: 50.5656 cm^3
• Polarizability: 18.803396 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.)
• Flash Point: 108 °C; 226.4 °F
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%
• Linear Formula: CH3C6H4NHC3H7