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Copper,bis[bis(1-methylethyl)carbamodithioato-kS,kS']- (9CI) structure
Copper,bis[bis(1-methylethyl)carbamodithioato-kS,kS']- (9CI) structure

Copper,bis[bis(1-methylethyl)carbamodithioato-kS,kS']- (9CI)

Iupac Name:4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CAS No.:122111-03-9
Molecular Weight:263.198146
1. Names and Identifiers
1.1 Name
Copper,bis[bis(1-methylethyl)carbamodithioato-kS,kS']- (9CI)
1.2 Synonyms

Bis(diisopropyldithiocarbamato)copper Carbamodithioic acid,bis(1-methylethyl)-, copper complex Copper bis(diisopropyldithiocarbamate) Copper,bis(diisopropyldithiocarbamato)- (7CI,8CI) Copper,bis[bis(1-methylethyl)carbamodithioato-S,S']-

1.3 CAS No.
122111-03-9
1.4 CID
60749
1.5 Molecular Formula
C23H30O5 (isomer)
1.6 Inchi
InChI=1/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
1.7 InChkey
OKKDEIYWILRZIA-OSZBKLCCSA-N
1.8 Canonical Smiles
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
>250°C dec
3.2 Boiling Point
252.4°Cat760mmHg
3.3 Vapour
2.41E-11mmHg at 25°C
3.4 Refractive Index
268
3.5 Alpha
D +48°; 365 +257.9° (c = 1.0 in deuterated water)
4. Safety and Handling
4.1 Risk Statements
R21
4.2 Safety Statements
25-26-36/37-53
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:263.198146g/mol
  • Molecular Formula:C23H30O5
  • XLogP3-AA:_1.5
  • Exact Mass:263.071762
  • Monoisotopic Mass:263.071762
  • Complexity:426
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:108
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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