4-(aminomethyl)-N,N-dimethylaniline dihydrochloride

• ChemBase ID: 147673
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: CN(C)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)N(C)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-11(2)9-5-3-8(7-10)4-6-9;;/h3-6H,7,10H2,1-2H3;2*1H
• InChIKey: NRZQHDOWSPJUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-dimethylaniline dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N,N-dimethylaniline dihydrochloride
• Synonyms: 4-(Dimethylamino)benzylamine dihydrochloride; 4-二甲氨基苄胺 二盐酸盐

Database IDs

• CAS Number: 34403-52-6
• MDL Number: MFCD00012862
• PubChem SID: 24857222; 162241860
• PubChem CID: 2734633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8420036
• LogD (pH = 7.4): -0.95984447
• Log P: 1.2070581
• Molar Refractivity: 48.96 cm^3
• Polarizability: 18.54865 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: (CH3)2NC6H4CH2NH2 · 2HCl

DETAILS

Sigma Aldrich - 285633

Packaging
1, 5 g in glass bottle