3-(chloromethyl)-1-methylpiperidine hydrochloride

• ChemBase ID: 148817
• Molecular Formular: C7H15Cl2N
• Molecular Mass: 184.1067
• Monoisotopic Mass: 183.05815485
• SMILES: CN1CCCC(C1)CCl.Cl
• Canonical SMILES: ClCC1CCCN(C1)C.Cl
• InChI: InChI=1S/C7H14ClN.ClH/c1-9-4-2-3-7(5-8)6-9;/h7H,2-6H2,1H3;1H
• InChIKey: LHOMMYSCOSRBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methylpiperidine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-1-methylpiperidine hydrochloride
• Synonyms: 3-Chloromethyl-1-methylpiperidine hydrochloride; 3-(chloromethyl)-1-methylpiperidine hydrochloride; 3-氯甲基-1-甲基哌啶 盐酸盐

Database IDs

• CAS Number: 66496-82-0
• EC Number: 266-381-2
• MDL Number: MFCD00012833
• PubChem SID: 162242991; 24892778
• PubChem CID: 106690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7974691
• LogD (pH = 7.4): -0.1714143
• Log P: 1.3649784
• Molar Refractivity: 41.4826 cm^3
• Polarizability: 16.235369 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 170-172 °C(lit.)
• Hydrophobicity(logP): 1.763

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%; 98%
• Empirical Formula (Hill Notation): C7H14ClN · HCl

DETAILS

Sigma Aldrich - C53809

Packaging
10 g in glass bottle