(2-methylphenyl)methanamine

• ChemBase ID: 52489
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: NCc1c(cccc1)C
• Canonical SMILES: NCc1ccccc1C
• InChI: InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3
• InChIKey: CJAAPVQEZPAQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)methanamine
• IUPAC Traditional name: benzenemethanamine, 2-methyl-
• Synonyms: 2-Methylbenzylamine; ((2-Methylphenyl)methyl)amine; (2-Methylphenyl)methanamine; NSC 30466; o-Methylbenzylamine; o-Tolylmethanamine; o-Xylylamine; 2-Methylbenzylamine; o-METHYLBENZYLAMINE; 2-甲基苯甲基胺; 邻甲基苄胺

Database IDs

• CAS Number: 89-93-0
• EC Number: 201-952-1
• MDL Number: MFCD00008112
• Beilstein Number: 1099406
• PubChem SID: 162057252; 24847764
• PubChem CID: 6993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3779243
• LogD (pH = 7.4): -0.45893466
• Log P: 1.6124357
• Molar Refractivity: 39.5726 cm^3
• Polarizability: 15.514925 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-200°C; 198-200°C; 199 °C(lit.)
• Flash Point: 183.2 °F; 83°C(181°F); 84 °C
• Density: 0.977 g/mL at 25 °C(lit.); 0.979; 0.98
• Refractive Index: 1.5440; n20/D 1.544(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: DP5800000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 96%; 98%
• Linear Formula: CH3C6H4CH2NH2

DETAILS

MP Biomedicals - 05206522

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 127132

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M289005

2-Methylbenzylamine is a methylated benzylamine used in the preparation of various bioactive compounds such as anticonvulsants and antiviral agents.

REFERENCES

• Obniska, J. et al.: Farmaco, 60, 529 (2005)
• Kimura, T. et al.: Pep. Sci., 40, 241 (2005)