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CAS No.: | 6959-71-3 |
---|---|
Name: | 3-Butoxypropionitrile |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H13NO |
Molecular Weight: | 127.186 |
Synonyms: | Propionitrile, 3-butoxy-;3-Butoxypropannitril;3-Butoxypropannitril [Czech];3-Butoxypropionitrile;4-03-00-00709 (Beilstein Handbook Reference);BRN 1747904;AI3-08628;NSC 65452;beta-Butoxy propionitrile;3-Butoxypropiononitrile; |
EINECS: | 230-153-0 |
Density: | 0.884 g/cm3 |
Boiling Point: | 215.576 °C at 760 mmHg |
Flash Point: | 88.201 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 33.02000 |
LogP: | 1.71678 |
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Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
The 3-Butoxypropionitrile, with the CAS registry number 6959-71-3, is also known as Propanenitrile, 3-butoxy-. It belongs to the product categories of C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 230-153-0. This chemical's molecular formula is C7H13NO and molecular weight is 127.18. What's more, its systematic name is 3-Butoxypropanenitrile. Its classification code is Skin / Eye Irritant.
Physical properties of 3-Butoxypropionitrile are: (1)ACD/LogP: 1.313; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.86; (6)ACD/BCF (pH 7.4): 5.86; (7)ACD/KOC (pH 5.5): 123.34; (8)ACD/KOC (pH 7.4): 123.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 36.138 cm3; (15)Molar Volume: 143.828 cm3; (16)Polarizability: 14.326×10-24cm3; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 0.884 g/cm3; (19)Flash Point: 88.201 °C; (20)Enthalpy of Vaporization: 45.192 kJ/mol; (21)Boiling Point: 215.576 °C at 760 mmHg; (22)Vapour Pressure: 0.1 mmHg at 25°C.
Uses of 3-Butoxypropionitrile: it can be used to produce 2-(2-butoxy-ethyl)-pyridine at the temperature of 25 °C. It will need solvent toluene with the reaction time of 2 hours. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCOCCCC
(2)Std. InChI: InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
(3)Std. InChIKey: AWVNJBFNHGQUQU-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 9, Pg. 135, 1957. | |
rabbit | LD50 | skin | 8980uL/kg (8.98mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. | |
rat | LD50 | oral | 7460mg/kg (7460mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. |