Encyclopedia / Pharmaceutical Intermediates

DI-N-BUTYLMAGNESIUM

CAS：1191-47-5
MW:138.53400
MF：C8H18Mg

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Names and ldentifier
Properties
Safety and Handling
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: DI-N-BUTYLMAGNESIUM

1.2 Synonyms: Bis-n-butylmagnesium; dibutyl magnesium solution; DIBUTYL MAGNESIUM SOLUTION, ~1 M IN HEPT ANE; dibutyl-magnesiu; DIBUTYLMAGNESIUM; Dibutylmagnesium solution; DIBUTYLMAGNESIUM, 1.0M SOLUTION IN HEPTA NE; EINECS 214-736-7; MAGNESIUM DIBUTYL; Magnesium, dibutyl-; MFCD00015225;

1.3 CAS No.: 1191-47-5

1.4 CID: 70929

1.5 EINECS: 254-671-1; 214-736-7

1.6 Molecular Formula: C8H18Mg

1.7 Inchi: InChI=1S/2C4H9.Mg/c2*1-3-4-2;/h2*1,3-4H2,2H3;/q2*-1;+2

1.8 InChkey: KJJBSBKRXUVBMX-UHFFFAOYSA-N

1.9 Canonical Smiles: CCC[CH2-].CCC[CH2-].[Mg+2]

1.10 Isomers Smiles: CCC[CH2-].CCC[CH2-].[Mg+2]

2. Properties

2.1 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Safety: Hazard Codes F+,C,T,F,NRisk Statements 12-14/15-22-34-66-67-48/20/22-40-39/23/24/25-23/24/25-11-10-65-50/53Safety Statements 16-26-36/37/39-43-45-7/8-62-61-60RIDADR UN 3399 4.3/PG 1 WGK Germany 1 F 1-3-10

4. Synthesis Route

1191-47-5Total: 12 Synthesis Route

542-69-8 91 Suppliers

1191-47-5 17 Suppliers

106-98-9 47 Suppliers

1191-47-5 17 Suppliers

View all

5. Precursor and Product

precursor:

109-69-3

542-69-8

693-03-8

109-65-9

98-82-8

629-35-6

625-22-9

106-98-9

product:

32890-87-2

1126-80-3

530-91-6

91671-46-4

109-73-9

98-85-1

7786-30-3

6397-70-2

4396-98-9

583-03-9

138858-13-6

6. Computed Properties

Molecular Weight：138.53400g/mol
Molecular Formula：C₈H₁₈Mg
Compound Is Canonicalized：True
XLogP3-AA：138.1258923
Monoisotopic Mass：138.1258923
Complexity：16.5
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：0
Heavy Atom Count：：9
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：3
CACTVS Substructure Key Fingerprint：AAADceBwAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==