[2-(aminomethyl)phenyl]methanamine dihydrochloride

• ChemBase ID: 142597
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: c1ccc(c(c1)CN)CN.Cl.Cl
• Canonical SMILES: NCc1ccccc1CN.Cl.Cl
• InChI: InChI=1S/C8H12N2.2ClH/c9-5-7-3-1-2-4-8(7)6-10;;/h1-4H,5-6,9-10H2;2*1H
• InChIKey: VDEOIFDDSWXYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(aminomethyl)phenyl]methanamine dihydrochloride
• Synonyms: α,α′-Diamino-o-xylene dihydrochloride; 1,2-Bis(aminomethyl)benzene dihydrochloride; ortho-Phenylene-bis(methylamine) dihydrochloride; o-Xylylenediamine dihydrochloride; 2-Aminomethyl-benzylamine dihydrochloride; 1,2-Phenylenedimethanamine dihydrochloride; α,α′-二氨基邻二甲苯 二盐酸盐; 1,2-双(氨甲基)苯 二盐酸盐; 邻亚苯二甲胺 二盐酸盐; 邻亚二甲苯二胺 二盐酸盐

Database IDs

• CAS Number: 21294-14-4
• MDL Number: MFCD00182462
• PubChem SID: 162236824
• PubChem CID: 12335814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.714866
• LogD (pH = 7.4): -3.6642103
• Log P: 0.22478269
• Molar Refractivity: 43.0048 cm^3
• Polarizability: 17.104645 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; 95+%; 96%; 98.0-102.0% (AT)
• Impurities: ~4% water
• Empirical Formula (Hill Notation): C8H12N2 · 2HCl

DETAILS

Sigma Aldrich - 711462

Packaging
5 g in poly bottle