2-(aminomethyl)aniline

• ChemBase ID: 34713
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1(c(N)cccc1)CN
• Canonical SMILES: NCc1ccccc1N
• InChI: InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2
• InChIKey: GVOYKJPMUUJXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)aniline
• IUPAC Traditional name: 2-(aminomethyl)aniline
• Synonyms: 2-(Aminomethyl)aniline; 2-Aminobenzylamine; 2-氨基苄胺

Database IDs

• CAS Number: 4403-69-4
• MDL Number: MFCD00075408
• PubChem SID: 160998020; 24861542
• PubChem CID: 178096

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6586392
• LogD (pH = 7.4): -1.4142069
• Log P: 0.2700883
• Molar Refractivity: 39.2318 cm^3
• Polarizability: 14.856861 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: H2NC6H4CH2NH2

DETAILS

Sigma Aldrich - 348015

Packaging
10, 50 g in glass bottle