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Undecanoyl chloride(CAS No. 17746-05-3)

Undecanoyl chloride C11H21ClO (cas 17746-05-3) Molecular Structure

17746-05-3 Structure

Identification and Related Records

【Name】
Undecanoyl chloride
【Iupac name】
undecanoyl chloride
【CAS Registry number】
17746-05-3
【Synonyms】
NSC 83585
Undecanoic acid chloride
n-Undecanoyl chloride
【EINECS(EC#)】
241-741-1
【Molecular Formula】
C11H21ClO (Products with the same molecular formula)
【Molecular Weight】
204.74
【Inchi】
InChI=1/C11H21ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3
【Canonical SMILES】
CCCCCCCCCCC(=O)Cl
【MOL File】
17746-05-3.mol

Chemical and Physical Properties

【Appearance】
COLORLESS LIQUID
【Density】
0.93 g/mL at 25
【Boiling Point】
135-136℃ (20 mmHg)
【Refractive Index】
1.443
【Flash Point】
>110℃
【Storage temp】
−20°C
【Computed Properties】
Molecular Weight:204.73684 [g/mol]
Molecular Formula:C11H21ClO
XLogP3:4.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:9
Exact Mass:204.128093
MonoIsotopic Mass:204.128093
Topological Polar Surface Area:17.1
Heavy Atom Count:13
Formal Charge:0
Complexity:123
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:1
CID Conformer Count:146

Safety and Handling

【Hazard Codes】
C:Corrosive;
【Risk Statements】
R34
【Safety Statements 】
S26;S36/37/39;S45
【HazardClass】
8
【PackingGroup 】
III
【Transport】
UN 3265
【Specification】

The IUPAC name of Undecanoyl chloride is undecanoyl chloride. With the CAS registry number 17746-05-3, it is also named as n-Undecanoyl chloride. The product's categories are acid halidesfatty acids, carbonyl compounds, halogen acids, organic building blocks and saturated fatty acids and derivatives. And it should be stored at -20 °C. In addition, its molecular formula is C11H21ClO and molecular weight is 204.74.

The other characteristics of this product can be summarized as: (1)EINECS: 241-741-1; (2)ACD/LogP: 5.24; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 5.24; (5)ACD/LogD (pH 7.4): 5.24; (6)ACD/BCF (pH 5.5): 5648.51; (7)ACD/BCF (pH 7.4): 5648.51; (8)ACD/KOC (pH 5.5): 16874.34; (9)ACD/KOC (pH 7.4): 16874.34; (10)XLogP3: 4.6; (11)H bond acceptors: 1; (12)H bond donors: 0; (13)Freely Rotating Bonds: 9; (14)Polar Surface Area: 17.07 Å2; (15)Index of Refraction: 1.442; (16)Molar Refractivity: 57.88 cm3; (17)Molar Volume: 218.6 cm3; (18)Polarizability: 22.94×10-24cm3; (19)Surface Tension: 30.3 dyne/cm; (20)Density: 0.936 g/cm3; (21)Flash Point: 112.4 °C; (22)Enthalpy of Vaporization: 48.75 kJ/mol; (23)Boiling Point: 250.3 °C at 760 mmHg; (24)Vapour Pressure: 0.0219 mmHg at 25 °C.

Use of Undecanoyl chloride: it can reacts with Fluorene to get 1-Fluoren-2-yl-undecan-1-one.



This reaction needs AlCl3 and CS2 at temperature of 20 °C. The yield is 68 %.

When you are using this chemical, please be cautious about it as the following: Undecanoyl chloride may cause burns and react violently with water. Please wear suitable protective clothing, gloves and eye/face protection when use it, and take off immediately all contaminated clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Besides, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
SMILES:ClC(=O)CCCCCCCCCC
InChI:InChI=1/C11H21ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3
InChIKey:JUKPJGZUFHCZQI-UHFFFAOYAA
Std. InChI:InChI=1S/C11H21ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3
Std. InChIKey:JUKPJGZUFHCZQI-UHFFFAOYSA-N

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