(2-hydroxyethyl)trimethylazanium iodide

• ChemBase ID: 103120
• Molecular Formular: C5H14INO
• Molecular Mass: 231.07523
• Monoisotopic Mass: 231.01201207
• SMILES: [I-].C[N+](C)(C)CCO
• Canonical SMILES: OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C5H14NO.HI/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: FNPBHXSBDADRBT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium iodide
• IUPAC Traditional name: choline iodide
• Synonyms: Choline iodide; (2-Hydroxyethyl)trimethylammonium iodide; CHOLINE IODIDE; (2-羟乙基)三甲基碘化铵; 碘化胆碱

Database IDs

• CAS Number: 17773-10-3
• EC Number: 241-754-2
• MDL Number: MFCD00011900
• Beilstein Number: 3912691
• PubChem SID: 162091291
• PubChem CID: 87300

CALCULATED PROPERTIES

• Acid pKa: 13.968714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.662269
• LogD (pH = 7.4): -4.6622667
• Log P: -4.662269
• Molar Refractivity: 42.194 cm^3
• Polarizability: 12.021414 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-274°C; ca 270°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: GA4100000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; 98%
• Empirical Formula (Hill Notation): C5H14INO

DETAILS

MP Biomedicals - 02150682

Crystalline
Purity: ~99%