2-methyl-6-(propan-2-yl)aniline

• ChemBase ID: 85724
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: Nc1c(cccc1C(C)C)C
• Canonical SMILES: CC(c1cccc(c1N)C)C
• InChI: InChI=1S/C10H15N/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7H,11H2,1-3H3
• InChIKey: DDTKYVBFPULMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropyl-6-methylaniline
• Synonyms: 2-Methyl-6-(prop-2-yl)aniline; 2-Amino-3-isopropyltoluene; 6-Isopropyl-o-toluidine; 2-Amino-3-methylcumene; 2-Isopropyl-6-methylaniline; 2-methyl-6-(propan-2-yl)aniline

Database IDs

• CAS Number: 5266-85-3
• MDL Number: MFCD00007746
• PubChem SID: 162072840
• PubChem CID: 78920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8837397
• LogD (pH = 7.4): 2.9025059
• Log P: 2.9027505
• Molar Refractivity: 49.9904 cm^3
• Polarizability: 18.72126 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Boiling Point: 231-232°C
• Flash Point: 42°C
• Density: 0.957
• Hydrophobicity(logP): 2.491

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%