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3350-78-5 | 3-Methylcrotonoyl chloride
CAS No: 3350-78-5 Catalog No: AG003JR1 MDL No:MFCD00000730
Product Description
Catalog Number:
AG003JR1
Chemical Name:
3-Methylcrotonoyl chloride
CAS Number:
3350-78-5
Molecular Formula:
C5H7ClO
Molecular Weight:
118.5615
MDL Number:
MFCD00000730
IUPAC Name:
3-methylbut-2-enoyl chloride
InChI:
InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3
InChI Key:
BDUBTLFQHNYXPC-UHFFFAOYSA-N
SMILES:
CC(=CC(=O)Cl)C
EC Number:
222-109-4
Properties
Complexity:
101
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
118.019g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
118.56g/mol
Monoisotopic Mass:
118.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Synthesis of potential Rho-kinase inhibitors based on the chemistry of an original heterocycle: 4,4-dimethyl-3,4-dihydro-1H-quinolin-2-one. | European journal of medicinal chemistry 20080801 |
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