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1-[2-adamantan-1-ylsulfanyl-2-(2-fluoro-phenyl)-ethyl]-1H-imidazole structure
1-[2-adamantan-1-ylsulfanyl-2-(2-fluoro-phenyl)-ethyl]-1H-imidazole structure

1-[2-adamantan-1-ylsulfanyl-2-(2-fluoro-phenyl)-ethyl]-1H-imidazole

Iupac Name:heptanoic acid
CAS No.: 111-14-8
Molecular Weight:130.18486
Modify Date.: 2022-07-01 03:22
1. Names and Identifiers
1.1 Name
1-[2-adamantan-1-ylsulfanyl-2-(2-fluoro-phenyl)-ethyl]-1H-imidazole
1.2 CAS No.
111-14-8
1.3 CID
8094
1.4 Molecular Formula
C8H12N3O3PS2 (isomer)
1.5 Inchi
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
1.6 InChkey
MNWFXJYAOYHMED-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCC(=O)O
1.8 Isomers Smiles
CCCCCCC(=O)O
2. Properties
3.1 Melting point
-10.5℃
3.1 Refractive index
1.4214-1.4234
3.1 Vapour pressure
0.0578mmHg at 25°C
3.1 Precise Quality
130.09900
3.1 PSA
37.30000
3.1 logP
2.04140
3. Safety and Handling
4.1 Symbol
GHS05;GHS07;
4.1 Signal Word
DANGER
4.1 Risk Statements
R34
4.1 Safety Statements
S26;S28;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H314; H332; H335
4.1 RIDADR
UN 3265
4.1 WGK Germany
1
4.1 RTECS
MJ1575000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

Storage

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: 130.18486g/mol
  • Molecular Formula: C8H12N3O3PS2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 130.099379685
  • Monoisotopic Mass: 130.099379685
  • Complexity: 79
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 9
  • 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: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • The following steps are involved in the preparation of heptanoic acid from diethylmalonate : • Diethyl malonate is treated with NaOEt/ EtOH to generate monosodium diethylmalonate. • Monosodium diethylmalonate is treated with n-pentylchloride to give n-C5H11CH( COOC2H5)2. • This on acidic hydrolysis...
8. Realated Product Infomation