4-(aminomethyl)aniline

• ChemBase ID: 75836
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)N
• InChI: InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
• InChIKey: BFWYZZPDZZGSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)aniline
• IUPAC Traditional name: 4-(aminomethyl)aniline
• Synonyms: 4-Aminobenzylamine; 4-Aminobenzylamine; (4-Aminophenyl)methylamine; 4-(Aminomethyl)aniline 99%; 4-(aminomethyl)aniline; 4-氨基苄胺

Database IDs

• CAS Number: 4403-71-8
• MDL Number: MFCD00075513
• PubChem SID: 162040754; 24862908
• PubChem CID: 427814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.751471
• LogD (pH = 7.4): -1.9043449
• Log P: 0.2700883
• Molar Refractivity: 39.2318 cm^3
• Polarizability: 14.856571 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 °C; 37°C
• Boiling Point: 101 °C/0.05 mmHg(lit.); 101°C/0.05mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.078; 1.078 g/mL at 25 °C(lit.)
• Refractive Index: 1.6100; n20/D 1.61(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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: 99%
• Linear Formula: H2NC6H4CH2NH2

DETAILS

Sigma Aldrich - 368466

Packaging
10 g in glass bottle
50 g in Sure/Seal™