2-(4-methylphenyl)ethan-1-amine

• ChemBase ID: 8310
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1c(ccc(c1)CCN)C
• Canonical SMILES: NCCc1ccc(cc1)C
• InChI: InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
• InChIKey: VKJXAQYPOTYDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: benzeneethanamine, 4-methyl-
• Synonyms: 4-Methylphenethylamine; 2-(p-Tolyl)ethylamine; 4-Methylphenethylamine; 2-(p-Tolyl)ethanamine; 4-甲基苯乙胺; 2-(对甲苯基)乙胺

Database IDs

• CAS Number: 3261-62-9
• EC Number: 221-865-2
• MDL Number: MFCD00008195
• PubChem SID: 160971617; 24847541
• PubChem CID: 76751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.109839
• LogD (pH = 7.4): -0.42050213
• Log P: 1.9010968
• Molar Refractivity: 44.3276 cm^3
• Polarizability: 17.282064 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.); 214°C
• Flash Point: 195.8 °F; 91 °C
• Density: 0.93; 0.93 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.527(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3C6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 132020

Packaging
1, 5 g in glass bottle