2-(2-chloroethyl)-1-methylpyrrolidine hydrochloride

• ChemBase ID: 146394
• Molecular Formular: C7H15Cl2N
• Molecular Mass: 184.1067
• Monoisotopic Mass: 183.05815485
• SMILES: CN1CCCC1CCCl.Cl
• Canonical SMILES: ClCCC1CCCN1C.Cl
• InChI: InChI=1S/C7H14ClN.ClH/c1-9-6-2-3-7(9)4-5-8;/h7H,2-6H2,1H3;1H
• InChIKey: KCQMALZNENFGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-1-methylpyrrolidine hydrochloride
• IUPAC Traditional name: 2-(2-chloroethyl)-1-methylpyrrolidine hydrochloride
• Synonyms: 2-(2-Chloroethyl)-1-methylpyrrolidine hydrochloride; 2-(2-Chloroethyl)-1-methylpyrrolidine hydrochloride; 2-(2-氯乙基)-1-甲基吡咯烷 盐酸盐

Database IDs

• CAS Number: 56824-22-7
• EC Number: 260-395-2
• MDL Number: MFCD00012717
• Beilstein Number: 6148386
• PubChem SID: 162240591; 24853807; 24848418
• PubChem CID: 3017050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.961045
• LogD (pH = 7.4): -0.56442946
• Log P: 1.3801836
• Molar Refractivity: 41.408 cm^3
• Polarizability: 16.235287 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C; 98-102 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H14ClN · HCl

DETAILS

Sigma Aldrich - 139521

Packaging
5, 25 g in glass bottle