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Cyclopentane,(3,4-dichlorobutyl)- structure
Cyclopentane,(3,4-dichlorobutyl)- structure

Cyclopentane,(3,4-dichlorobutyl)-

Iupac Name:1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CAS No.:50-89-5
Molecular Weight:242.22856
1. Names and Identifiers
1.1 Name
Cyclopentane,(3,4-dichlorobutyl)-
1.2 Synonyms

(3,4-Dichlorobutyl)cyclopentane

1.3 CAS No.
50-89-5
1.4 CID
5789
1.5 Inchi
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
1.6 InChkey
IQFYYKKMVGJFEH-XLPZGREQSA-N
1.7 Canonical Smiles
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
1.8 Isomers Smiles
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
2. 3D Conformer
3. Properties
3.1 Melting Point
187-189℃
3.2 Boiling Point
285.1°C at 760 mmHg
3.3 Refractive Index
33 ° (C=1, 1mol/L NaOH)
3.4 Alpha
18.6 o (C=3, H2O)
4. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:242.22856g/mol
  • Molecular Formula:
  • XLogP3-AA:_1.2
  • Exact Mass:242.090272
  • Monoisotopic Mass:242.090272
  • Complexity:381
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:99.1
  • Heavy Atom Count:17
  • 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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