3D Mol Similar

WATER, [3H]

CAS No.: 13670-17-2

Molecular Weight：22.031

Modify Date.: 2022-11-01 12:03

Introduction: Radioactive agent. View more+

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1. Names and Identifiers

1.1 Name: WATER, [3H]
1.2 Synonyms: [3H]WATER forscintillationcounting Heavy water (HTO) Hydrogen tritium oxide Tritiated water Tritiated water (HTO) Tritiated water vapor (HTO) Tritium hydroxide Tritium oxide (HTO) Water (HTO) Water (TOH) WATER [3H], BIOLOGICAL GRADE H20 WATER [3H], FOR SCINTILLATION COUNTING water-(3H) 1 mci per G WATER-(3H) 25 MCI PER G Water, heavy (HTO) Water-3H water-3H (1 ci/G) WATER-3H (5 CI/G) Water-t Water-t1

1.3 CAS No.: 13670-17-2

1.4 CID: 104752

1.5 Molecular Formula: H2O (isomer)

1.6 Inchi: InChI=1S/H2O/h1H2/i/hT2

1.7 InChkey: XLYOFNOQVPJJNP-PWCQTSIFSA-N

1.8 Canonical Smiles: O

1.9 Isomers Smiles: [3H]O[3H]

2. Properties

2.1 Density: 1.2138 g/cu cm at 25 °C

2.1 Melting point: 4.48 °C

2.1 Boiling point: 100°Cat760mmHg

2.1 Flash Point: °C

2.1 Precise Quality: 18.01060

2.1 PSA: 9.23000

2.1 logP: -0.06430

2.1 Heat of Vaporization: 45.81 J/mol K at 25 °C

2.2 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: Radioactive agent.

4. Safety and Handling

4.1 Hazard Codes: R

4.1 RIDADR: UN 2910 7

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

6. Synthesis Route

13670-17-2Total: 3 Synthesis Route

14940-65-9

7732-18-5 249 Suppliers

13670-17-2 4 Suppliers

Literatures:
Libby, W. F. Journal of Chemical Physics, 1943 , vol. 11, p. 101 - 109 Full Text View citing articles Show Details Gmelin Handbook: O: MVol.6, 85, page 2054 - 2056
Yield: null

53347-65-2

7732-18-5 249 Suppliers

13670-17-2 4 Suppliers

Literatures:
Bigeleisen, J. Journal of Chemical Physics, 1950 , vol. 18, p. 481 - 485 Full Text View citing articles Show Details Gmelin Handbook: O: MVol.6, 85, page 2054 - 2056
Yield: null

15605-41-1

7732-18-5 249 Suppliers

13670-17-2 4 Suppliers

7. Precursor and Product

precursor:

15605-41-1

7732-18-5

53347-65-2

14940-65-9

8. Computational chemical data

Molecular Weight: 22.031g/mol
Molecular Formula: H₂O
Compound Is Canonicalized: True
XLogP3-AA: -0.5
Exact Mass: 22.027013182
Monoisotopic Mass: 22.027013182
Complexity: 0
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 1
Heavy Atom Count: 1
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 2
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==