2-chloro-N-(hydroxymethyl)acetamide

• ChemBase ID: 80218
• Molecular Formular: C3H6ClNO2
• Molecular Mass: 123.53824
• Monoisotopic Mass: 123.00870612
• SMILES: N(C(=O)CCl)CO
• Canonical SMILES: OCNC(=O)CCl
• InChI: InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7)
• InChIKey: TXNSZCSYBXHETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(hydroxymethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(hydroxymethyl)acetamide
• Synonyms: N1-hydroxymethyl-2-chloroacetamide; 2-Chloro-N-(hydroxymethyl)acetamide; N-Hydroxymethyl-2-chloroacetamide; 2-Chloro-N-(hydroxymethyl)acetamide; 2-氯-N-(羟甲基)乙酰胺

Database IDs

• CAS Number: 2832-19-1
• EC Number: 220-598-9
• MDL Number: MFCD00021961
• Beilstein Number: 1811765
• PubChem SID: 24866457; 162067338
• PubChem CID: 62466

CALCULATED PROPERTIES

• Acid pKa: 9.311925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8493289
• LogD (pH = 7.4): -0.8539504
• Log P: -0.8492695
• Molar Refractivity: 25.2176 cm^3
• Polarizability: 10.109442 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-105 °C(lit.); 97-103°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: AB5733000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-43
• Safety Statements: 24-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H317
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClCH2CONHCH2OH

DETAILS

Sigma Aldrich - 422835

Packaging
5 g in glass bottle

REFERENCES

• Amidomethylation reagent. For examples and reviews, see N-(Hydroxymethyl)acetamide, A13820.