Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
[Mo(MeCN)(CO)2(PPh3)(Cp)](BF4) structure
[Mo(MeCN)(CO)2(PPh3)(Cp)](BF4) structure

[Mo(MeCN)(CO)2(PPh3)(Cp)](BF4)

Iupac Name:undecanal
CAS No.: 112-44-7
Molecular Weight:170.296
Modify Date.: 2022-03-23 19:00
1. Names and Identifiers
1.1 Name
[Mo(MeCN)(CO)2(PPh3)(Cp)](BF4)
1.2 CAS No.
112-44-7
1.3 CID
8186
1.4 Molecular Formula
C25H26N6O3 (isomer)
1.5 Inchi
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
1.6 InChkey
KMPQYAYAQWNLME-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCCCCCC=O
1.8 Isomers Smiles
CCCCCCCCCCC=O
2. Properties
3.1 Melting point
-2℃
3.1 Refractive index
1.4322
3.1 Vapour pressure
0.0832mmHg at 25°C
3.1 Precise Quality
170.16700
3.1 PSA
17.07000
3.1 logP
3.71610
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26
4.1 Hazard Declaration
H315
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
YQ1500000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 170.296g/mol
  • Molecular Formula: C25H26N6O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.3
  • Exact Mass: 170.167065321
  • Monoisotopic Mass: 170.167065321
  • Complexity: 89
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 12
  • 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: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation