{3-[3-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride

• ChemBase ID: 75910
• Molecular Formular: C12H19Cl2NO
• Molecular Mass: 264.19136
• Monoisotopic Mass: 263.08436959
• SMILES: O(c1cc(ccc1)CCl)CCCN(C)C.Cl
• Canonical SMILES: ClCc1cccc(c1)OCCCN(C)C.Cl
• InChI: InChI=1S/C12H18ClNO.ClH/c1-14(2)7-4-8-15-12-6-3-5-11(9-12)10-13;/h3,5-6,9H,4,7-8,10H2,1-2H3;1H
• InChIKey: MCRYCZSEVCPYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[3-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride
• Synonyms: 3-[3-(chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride; 3-[3-(Chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride; 3-[3-(Dimethylamino)propoxy]benzyl chloride hydrochloride 95%

Database IDs

• CAS Number: 926921-62-2
• MDL Number: MFCD09702394
• PubChem SID: 162040828
• PubChem CID: 24229607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82817733
• LogD (pH = 7.4): 0.6284483
• Log P: 2.481421
• Molar Refractivity: 65.2726 cm^3
• Polarizability: 25.390434 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100.5-109°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 95%