dibenzyl(2-chloroethyl)amine hydrochloride

• ChemBase ID: 53621
• Molecular Formular: C16H19Cl2N
• Molecular Mass: 296.23476
• Monoisotopic Mass: 295.08945497
• SMILES: N(Cc1ccccc1)(Cc1ccccc1)CCCl.Cl
• Canonical SMILES: ClCCN(Cc1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H18ClN.ClH/c17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10H,11-14H2;1H
• InChIKey: LZXCEBPGNFLHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl(2-chloroethyl)amine hydrochloride
• IUPAC Traditional name: dibenamine hydrochloride
• Synonyms: N,N-Dibenzyl-2-chloroethanamine hydrochloride; N-(2-CHLOROETHYL)DIBENZYLAMINE HYDROCHLORIDE; N-(2-Chloroethyl)dibenzylamine hydrochloride; N-(2-氯乙基)二苄胺 盐酸盐

Database IDs

• CAS Number: 55-43-6
• EC Number: 200-234-5
• MDL Number: MFCD00012518
• PubChem SID: 162058384; 24857529
• PubChem CID: 5925

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.108328
• LogD (pH = 7.4): 3.8177345
• Log P: 4.3036056
• Molar Refractivity: 78.5566 cm^3
• Polarizability: 30.661888 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: HQ6825000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 98%
• Salt Data: HCl
• Linear Formula: (C6H5CH2)2NCH2CH2Cl · HCl

DETAILS

MP Biomedicals - 05209817

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 291366

Packaging
5 g in glass bottle