{3-[2-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride

• ChemBase ID: 76014
• Molecular Formular: C12H19Cl2NO
• Molecular Mass: 264.19136
• Monoisotopic Mass: 263.08436959
• SMILES: O(c1ccccc1CCl)CCCN(C)C.Cl
• Canonical SMILES: ClCc1ccccc1OCCCN(C)C.Cl
• InChI: InChI=1S/C12H18ClNO.ClH/c1-14(2)8-5-9-15-12-7-4-3-6-11(12)10-13;/h3-4,6-7H,5,8-10H2,1-2H3;1H
• InChIKey: FJINIPMBLHIDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[2-(chloromethyl)phenoxy]propyl}dimethylamine hydrochloride
• Synonyms: 3-[2-(chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride; 3-[2-(Chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride; 2-[3-(Dimethylamino)propoxy]benzyl chloride hydrochloride 97%

Database IDs

• CAS Number: 930111-03-8
• MDL Number: MFCD09702397
• PubChem SID: 162040932
• PubChem CID: 24229614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82817733
• LogD (pH = 7.4): 0.6284484
• Log P: 2.481421
• Molar Refractivity: 65.2726 cm^3
• Polarizability: 25.390676 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145.5-152.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%