(3-chloro-2-methylpropyl)dimethylazanium chloride

• ChemBase ID: 302014
• Molecular Formular: C6H15Cl2N
• Molecular Mass: 172.096
• Monoisotopic Mass: 171.05815485
• SMILES: CC(C[NH+](C)C)CCl.[Cl-]
• Canonical SMILES: ClCC(C[NH+](C)C)C.[Cl-]
• InChI: InChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H
• InChIKey: SOMIBONUMGNAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methylpropyl)dimethylazanium chloride
• IUPAC Traditional name: (3-chloro-2-methylpropyl)dimethylazanium chloride
• Synonyms: 3-Chloro-2-methyl-N,N-dimethylpropylamine hydrochloride; 3-Dimethylamino-2-methylpropyl chloride hydrochloride; 3-二甲基氨基-2-甲基丙基氯 盐酸盐

Database IDs

• CAS Number: 4261-67-0
• EC Number: 224-237-6
• MDL Number: MFCD00012514
• Beilstein Number: 4444785

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.7944037
• LogD (pH = 7.4): -0.18965779
• Log P: 1.3939426
• Molar Refractivity: 49.6301 cm^3
• Polarizability: 15.061173 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%