1-(4-methylphenyl)ethan-1-amine

• ChemBase ID: 26234
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1(ccc(cc1)C)C(N)C
• Canonical SMILES: Cc1ccc(cc1)C(N)C
• InChI: InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3
• InChIKey: UZDDXUMOXKDXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(4-methylphenyl)ethanamine
• Synonyms: 1-(4-Methylphenyl)ethylamine; 1-(4-Methylphenyl)ethanamine; 1-(4-Methylphenyl)ethylaMine; 1-(4-methylphenyl)ethan-1-amine; 1-(对甲苯基)乙胺

Database IDs

• CAS Number: 586-70-9
• MDL Number: MFCD02177111
• PubChem SID: 160989541; 24879061
• PubChem CID: 577386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97978616
• LogD (pH = 7.4): -0.25934198
• Log P: 2.0290108
• Molar Refractivity: 43.9914 cm^3
• Polarizability: 17.361088 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89°C
• Boiling Point: 211-212 °C(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5210(lit.)
• Hydrophobicity(logP): 1.902

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-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%; 96%; 97%
• Linear Formula: H3CC6H4CH(CH3)NH2

DETAILS

Sigma Aldrich - 549134

Packaging
1 g in glass bottle