(3-methylphenyl)methanamine

• ChemBase ID: 34692
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: c1c(CN)cccc1C
• Canonical SMILES: NCc1cccc(c1)C
• InChI: InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
• InChIKey: RGXUCUWVGKLACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)methanamine
• IUPAC Traditional name: benzenemethanamine, 3-methyl-
• Synonyms: 1-(3-Methylphenyl)methanamine; 3-Methylbenzylamine 97%; 3-Methylbenzylamine; 3-Methylbenzyl amine; m-Xylylamine; m-Tolylmethanamine; 间甲基苄胺; 3-甲基苄胺

Database IDs

• CAS Number: 100-81-2
• EC Number: 202-890-8
• MDL Number: MFCD00008118
• Beilstein Number: 507474
• PubChem SID: 160997999; 24847745
• PubChem CID: 66015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3806617
• LogD (pH = 7.4): -0.48547444
• Log P: 1.6124357
• Molar Refractivity: 39.5726 cm^3
• Polarizability: 15.514689 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-205 °C(lit.); 203-205°C; 203-205°C
• Flash Point: 177.8 °F; 80°C(176°F); 81 °C
• Density: 0.960; 0.966 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.536(lit.)
• Hydrophobicity(logP): 1.593

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• 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 3

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C6H4CH2NH2

DETAILS

Sigma Aldrich - 126829

Packaging
5 g in glass bottle