(2-chloroethyl)tris(2H3)methylazanium chloride

• ChemBase ID: 134965
• Molecular Formular: C5H13Cl2N
• Molecular Mass: 158.06942
• Monoisotopic Mass: 157.04250478
• SMILES: C[N+](CCCl)(C)C.[Cl-]
• Canonical SMILES: ClCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: UHZZMRAGKVHANO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)tris(^2H₃)methylazanium chloride
• IUPAC Traditional name: (2-chloroethyl)tris(^2H₃)methylazanium chloride
• Synonyms: Chlorocholine chloride-(trimethyl-d9); (2-Chloroethyl)trimethyl-d9-ammonium chloride; 氯化氯胆碱-三甲基-d9; (2-氯乙基)三甲基-d9-氯化铵

Database IDs

• CAS Number: 1219257-11-0
• MDL Number: MFCD04118273
• PubChem SID: 162229240
• PubChem CID: 71309012

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.3076773
• LogD (pH = 7.4): -3.3076773
• Log P: -3.3076773
• Molar Refractivity: 45.245 cm^3
• Polarizability: 13.225312 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-243 °C (dec.)(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 166.94 by atom % calculation
• Linear Formula: ClCH2CH2N(CD3)3Cl

DETAILS

Sigma Aldrich - 615382

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.