N-Methylcaprolactam - CAS 2556-73-2
Catalog: |
BB018952 |
Product Name: |
N-Methylcaprolactam |
CAS: |
2556-73-2 |
Synonyms: |
1-methylazepan-2-one |
IUPAC Name: | 1-methylazepan-2-one |
Description: | N-Methylcaprolactam (CAS# 2556-73-2) is a reagent that is used in the synthesis of 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone-13C5, which is a chlorinated furanone that accounts for more of the mutagenic activity of drinking water than any other disinfection byproduct. |
Molecular Weight: | 127.18 |
Molecular Formula: | C7H13NO |
Canonical SMILES: | CN1CCCCCC1=O |
InChI: | InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3 |
InChI Key: | ZWXPDGCFMMFNRW-UHFFFAOYSA-N |
Boiling Point: | 106-108 °C (6 mmHg) |
Density: | 0.991 g/cm3 |
Appearance: | Clear colorless to light yellow liquid |
MDL: | MFCD00003263 |
LogP: | 0.95670 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
18842021 | 20081106 | Analysis of dielectric and conductive dispersion above Tg in glass-forming molecular liquids | The journal of physical chemistry. B |
21201143 | 20080913 | 1-Methyl-3-(3-oxocyclo-hex-1-en-yl)azepan-2-one | Acta crystallographica. Section E, Structure reports online |
16853148 | 20050908 | Clustering structure of aqueous solution of kinetic inhibitor of gas hydrates | The journal of physical chemistry. B |
Complexity: | 112 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.099714038 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.099714038 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 20.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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