[4-(aminomethyl)phenyl]methanamine

• ChemBase ID: 149380
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1cc(ccc1CN)CN
• Canonical SMILES: NCc1ccc(cc1)CN
• InChI: InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2
• InChIKey: ISKQADXMHQSTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(aminomethyl)phenyl]methanamine
• Synonyms: 1,4-Bis(aminomethyl)benzene; α,α′-Diamino-p-xylene; p-Xylylenediamine; 1,4-Phenylenedimethanamine; p-Phenylenebismethylamine; 1,4-苯二甲胺; α,α′-二氨基对二甲苯; 对苯二甲胺; 对二亚甲苯二胺

Database IDs

• CAS Number: 539-48-0
• EC Number: 208-719-3
• MDL Number: MFCD00009821
• Beilstein Number: 2206190
• PubChem SID: 24856898; 162243546
• PubChem CID: 68315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.7468815
• LogD (pH = 7.4): -3.8509514
• Log P: 0.22478269
• Molar Refractivity: 43.0048 cm^3
• Polarizability: 17.10464 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°C; 60-63 °C(lit.)
• Boiling Point: 230 °C/10 mmHg(lit.); 230°C/10mm
• Flash Point: 134°C(273°F)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: PF9000000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: 97%; 99%
• Linear Formula: C6H4(CH2NH2)2

DETAILS

Sigma Aldrich - 279633

Packaging
5, 25 g in glass bottle