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Isovaleryl chloride

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Name

Isovaleryl chloride

EINECS 203-552-2
CAS No. 108-12-3 Density 1.005 g/cm3
PSA 17.07000 LogP 1.79790
Solubility decomposes in water Melting Point N/A
Formula C5H9ClO Boiling Point 116.4 °C at 760 mmHg
Molecular Weight 120.579 Flash Point 25.5 °C
Transport Information UN 2502 8/PG 2 Appearance clear colourless to slightly yellow or pink liquid
Safety 26-36/37/39-45-9-23-16 Risk Codes 10-34-37-11
Molecular Structure Molecular Structure of 108-12-3 (Isovaleryl chloride) Hazard Symbols CorrosiveC, FlammableF
Synonyms

Isovalerylchloride (6CI,7CI,8CI);3-Methylbutanoyl chloride;3-Methylbutyryl chloride;Isopentanoyl chloride;Isovaleric acid chloride;Isovaleric chloride;Isovaleroyl chloride;

Article Data 45

Isovaleryl chloride Specification

This chemical is called Butanoyl chloride, 3-methyl-, and its systematic name is 3-methylbutanoyl chloride. With the molecular formula of C5H9ClO, its molecular weight is 120.58. The CAS registry number of this chemical is 108-12-3. Additionally, this chemical should be sealed in the cool and dry place, away from oxides, acid and alkali.

Other characteristics of the Butanoyl chloride, 3-methyl- can be summarised as followings: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.46; (6)ACD/BCF (pH 7.4): 15.46; (7)ACD/KOC (pH 5.5): 247.07; (8)ACD/KOC (pH 7.4): 247.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 30.05 cm3; (15)Molar Volume: 119.9 cm3; (16)Polarizability: 11.91×10-24cm3; (17)Surface Tension: 26.4 dyne/cm; (18)Density: 1.005 g/cm3; (19)Flash Point: 25.5 °C; (20)Enthalpy of Vaporization: 35.48 kJ/mol; (21)Boiling Point: 116.4 °C at 760 mmHg; (22)Vapour Pressure: 18.2 mmHg at 25°C.

Uses of this chemical: The Butanoyl chloride, 3-methyl- could react with 3H-benzooxazol-2-one, and obtain the N-isovalerylbenzoxazolinone. This reaction needs the reagent of triethylamine, and the solvent of benzene. The yield is 68 %.

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 causes burns. You should wear suitable protective clothing to avoid contacting with skin and eyes. It's flammable. keep it away from the sources of ignition. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: ClC(=O)CC(C)C
2.InChI: InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
3.InChIKey: ISULZYQDGYXDFW-UHFFFAOYAN

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