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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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Chemistry

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Also known as: Lev48803s9, Unii-lev48803s9, Calcium chloride (cacl2), monohydrate, Calcium chloride hydrate (99.999+%-ca) puratrem, Calcium chloride hydrate, 99.999% trace metals basis

Molecular Formula

CaCl₂H₂O

Molecular Weight

129.00 g/mol

InChI Key

YMIFCOGYMQTQBP-UHFFFAOYSA-L

FDA UNII

LEV48803S9

1 2D Structure

Calcium Chloride Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;dichloride;hydrate

2.1.2 InChI

InChI=1S/Ca.2ClH.H2O/h;2*1H;1H2/q+2;;;/p-2

2.1.3 InChI Key

YMIFCOGYMQTQBP-UHFFFAOYSA-L

2.1.4 Canonical SMILES

O.[Cl-].[Cl-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

LEV48803S9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lev48803s9

2. Unii-lev48803s9

3. Calcium Chloride (cacl2), Monohydrate

4. Calcium Chloride Hydrate (99.999+%-ca) Puratrem

5. Calcium Chloride Hydrate, 99.999% Trace Metals Basis

2.4 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	CaCl₂H₂O
Molecular Weight	129.00 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	127.9108609 g/mol
Monoisotopic Mass	127.9108609 g/mol
Topological Polar Surface Area	1 Å²
Heavy Atom Count	4
Formal Charge	0
Complexity	2.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4