2-(chloromethyl)-3,4-dimethoxypyridine hydrochloride

• ChemBase ID: 75327
• Molecular Formular: C8H11Cl2NO2
• Molecular Mass: 224.08444
• Monoisotopic Mass: 223.01668396
• SMILES: O(c1c(c(ncc1)CCl)OC)C.Cl
• Canonical SMILES: COc1c(OC)ccnc1CCl.Cl
• InChI: InChI=1S/C8H10ClNO2.ClH/c1-11-7-3-4-10-6(5-9)8(7)12-2;/h3-4H,5H2,1-2H3;1H
• InChIKey: YYRIKJFWBIEEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,4-dimethoxypyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-3,4-dimethoxypyridine hydrochloride
• Synonyms: 2-Chloromethyl-3,4-dimethoxypyridine hydrochloride; 2-Chloromethyl-3,4-dimethoxypyridine hydrochloride; 2-(Chloromethyl)-3,4-dimethoxypyridinium hydrochloride; 2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride; 2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride; 2-(氯甲基)-3,4-二甲氧基吡啶 盐酸盐

Database IDs

• CAS Number: 72830-09-2
• EC Number: 416-440-5
• MDL Number: MFCD02181083
• PubChem SID: 162040245; 24877740
• PubChem CID: 16216928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89094085
• LogD (pH = 7.4): 1.1053092
• Log P: 1.1089449
• Molar Refractivity: 46.1722 cm^3
• Polarizability: 18.174417 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform (Sparingly); Methanol
• Apperance: Light Brown Solid
• Melting Point: 152-154°C (dec.); 155 °C (dec.)(lit.); 155(dec.)°C; 155°C dec.

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Corrosive
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 21/22-38-41-43-48/22-51/53
• Safety Statements: 26-36/37/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H318-H373-H411; H318-H315-H373-H302-H312-H317-H411
• GHS Precautionary statements: P260-P261-P305+P351+P338-P302+P352-P321-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H11Cl2NO2

DETAILS

Sigma Aldrich - 530301

Packaging
25 g in glass bottle