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CAS No.: | 2556-73-2 |
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Name: | N-Methylcaprolactam |
Article Data: | 47 |
Molecular Structure: | |
Formula: | C7H13NO |
Molecular Weight: | 127.186 |
Synonyms: | Hexamethylenimine,1-methyl-2-oxo- (5CI);1-Methylazacycloheptan-2-one;1-Methylcaprolactam;1-Methylhexahydro-2H-azepin-2-one;Hexahydro-1-methyl-2H-azepin-2-one;N-Methyl-6-caprolactam;N-Methyl-e-caprolactam;N-Methylcaprolactam;NSC 68794; |
EINECS: | 219-874-1 |
Density: | 0.965 g/cm3 |
Boiling Point: | 247.8 °C at 760 mmHg |
Flash Point: | 103.3 °C |
Solubility: | Fully miscible with water. |
Appearance: | clear colorless to light yellow liquid |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38-21/22 |
Safety: | 26-37/39-36/37/39 |
PSA: | 20.31000 |
LogP: | 0.95670 |
The N-Methylcaprolactam is an organic compound with the formula C7H13NO. The IUPAC name of this chemical is 1-methylazepan-2-one. With the CAS registry number 2556-73-2, it is also named as 2H-Azepin-2-one, hexahydro-1-methyl-. Besides, it is clear colorless to light yellow liquid, which should be stored in a cool and dry place. It can be used as intermediate of organic synthesis and pharmaceutical intermediate.
Physical properties about N-Methylcaprolactam are: (1)ACD/LogP: 0.73; (2)ACD/LogD (pH 5.5): 0.73; (3)ACD/LogD (pH 7.4): 0.73; (4)ACD/BCF (pH 5.5): 2.11; (5)ACD/BCF (pH 7.4): 2.11; (6)ACD/KOC (pH 5.5): 59.48; (7)ACD/KOC (pH 7.4): 59.48; (8)#H bond acceptors: 2; (9)Polar Surface Area: 20.31 Å2; (10)Index of Refraction: 1.459; (11)Molar Refractivity: 36.07 cm3; (12)Molar Volume: 131.7 cm3; (13)Polarizability: 14.3×10-24cm3; (14)Surface Tension: 31.5 dyne/cm; (15)Density: 0.965 g/cm3; (16)Flash Point: 103.3 °C; (17)Enthalpy of Vaporization: 48.49 kJ/mol; (18)Boiling Point: 247.8 °C at 760 mmHg; (19)Vapour Pressure: 0.0252 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,1-diethoxy-cyclohexane and N-{[(p-Nitrobenzene)sulfonyl]oxy}methylamine. This reaction will need reagent NaI and solvent acetonitrile. The yield is about 90%.
Uses of N-Methylcaprolactam: it can be used to produce 1-methyl-azepane at temperature of 100 °C. It will need reagent HSiEt3 and solvent toluene. The yield is about 99.2%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C)CCCCC1
(2)InChI: InChI=1/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
(3)InChIKey: ZWXPDGCFMMFNRW-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
(5)Std. InChIKey: ZWXPDGCFMMFNRW-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 1410uL/kg (1.41mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
rat | LD50 | oral | 1620uL/kg (1.62mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. |