Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
2-Chloro-N,N-bis(2-methylpropyl)acetamide structure
2-Chloro-N,N-bis(2-methylpropyl)acetamide structure

2-Chloro-N,N-bis(2-methylpropyl)acetamide

Iupac Name:2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,
3-diazaspiro[4.4]non-1-en-4-one
CAS No.: 138402-11-6
Molecular Weight:428.52942
Modify Date.: 2022-03-16 01:52
1. Names and Identifiers
1.1 Name
2-Chloro-N,N-bis(2-methylpropyl)acetamide
1.2 Synonyms

2-CHLORO-N,N-BIS(2-METHYLPROPYL)ACETAMIDE 2-chloro-N,N-bis(2-methylpropyl)ethanamide 2-CHLORO-N,N-DIISOBUTYLACETAMIDE 2-chloro-N,N-diisobutylacetamide(SALTDATA: FREE) Acetamide, 2-chloro-N,N-bis(2-methylpropyl)- CHEMBRDG-BB 4024655 N,N-Diisobutyl-2-chloroacetamide NSC4075

1.3 CAS No.
138402-11-6
1.4 CID
3749
1.5 Molecular Formula
Na5O10P3 (isomer)
1.6 Inchi
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
1.7 InChkey
YOSHYTLCDANDAN-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
1.9 Isomers Smiles
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
2. Properties
3.1 Density
1.14
3.1 Melting point
180-181℃
3.1 Boiling point
139-140 oC
3.1 Refractive index
1.689
3.1 Vapour pressure
1.05E-16mmHg at 25°C
3.1 Precise Quality
428.23200
3.1 PSA
87.13000
3.1 logP
4.15090
3.1 Solubility
268 °C at 760 mmHg
3.2 pKa
-0.95±0.70(Predicted)
3.3 Water Solubility
268 °C at 760 mmHg
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S26
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
HAZARD
4.1 WGK Germany
3
4.1 RTECS
HM2950270
4.1 Specification

This chemical is called 2-Chloro-N,N-bis(2-methylpropyl)acetamide, and it can also be named as Chembrdg-bb 4024655. With the molecular formula of C10H20ClNO, its molecular weight is 205.72. In addition, the CAS registry number of this chemical is 5326-82-9, and its product category is Miscellaneou. 

Other characteristics of this chemical can be summarised as followings: (1)XLogP3-AA: 3; (2)Rotatable Bond Count: 5; (3)Exact Mass: 205.123342; (4)MonoIsotopic Mass: 205.123342; (5)Topological Polar Surface Area: 20.3; (6)Heavy Atom Count: 13; (7)Formal Charge: 0; (8)Complexity: 147; (9)Isotope Atom Count: 0; (10)Defined Atom StereoCenter Count: 0; (11)Undefined Atom StereoCenter Count: 0; (12)Defined Bond StereoCenter Count: 0; (13)Undefined Bond StereoCenter Count: 0; (14)Covalently-Bonded Unit Count: 1; (15)ACD/LogP: 2.31; (16)# of Rule of 5 Violations: 0; (17)#H bond acceptors: 2; (18)#H bond donors: 0; (19)#Freely Rotating Bonds: 5; (20)Polar Surface Area: 20.31 Å2; (21)Index of Refraction: 1.453; (22)Molar Refractivity: 56.89 cm3; (23)Molar Volume: 210.1 cm3; (24)Polarizability: 22.55×10-24cm3; (25)Surface Tension: 30.5 dyne/cm; (26)Density: 0.979 g/cm3; (27)Flash Point: 115.9 °C; (28)Enthalpy of Vaporization: 50.6 kJ/mol; (29)Boiling Point: 268 °C at 760 mmHg; (30)Vapour Pressure: 0.0079 mmHg at 25°C.

Preparation of this chemical: The 2-Chloro-N,N-bis(2-methylpropyl)acetamide could be obtained by the reactants of chloroacetyl chloride and diisobutylamine. In addition, this reaction needs the reagents of aqueous NaOH-solution and 1,2-dichloro-ethane.  



Uses of this chemical: The 2-Chloro-N,N-bis(2-methylpropyl)acetamide can react with C20H27OP, and obtain the 2-[bis-(4-tert-butyl-phenyl)-phosphinoyl]-N,N-diisobutyl-acetamide. This reaction needs the reagent of tetrahydrofuran, and time for 3 hours. The other condition for this reaction is heating. In addtion, the yield is 70 %.



You can still convert the following datas into molecular structure: 
(1)SMILES: ClCC(=O)N(CC(C)C)CC(C)C
(2)InChI: InChI=1/C10H20ClNO/c1-8(2)6-12(7-9(3)4)10(13)5-11/h8-9H,5-7H2,1-4H3
(3)InChIKey: ARVSNCMWOCPYNR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C10H20ClNO/c1-8(2)6-12(7-9(3)4)10(13)5-11/h8-9H,5-7H2,1-4H3
(5)Std. InChIKey: ARVSNCMWOCPYNR-UHFFFAOYSA-N

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 428.52942g/mol
  • Molecular Formula: Na5O10P3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.1
  • Exact Mass: 428.23245954
  • Monoisotopic Mass: 428.23245954
  • Complexity: 682
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 87.1
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAAAAAAAAAAAAAAAAAAAeIEAAAwYAAAAAAAAAAB0AAAHgAYAAAADIjBmwQzEIcCAACqAiNyNACCAAMgAAAdqCG4BJgIYLKAmRGUIAhghgCIiAcYiMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==
7. Realated Product Infomation