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Hex-5-enylboronic acid

CAT: 1266-JH51591Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH51591Size:1 Each
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CAS Number
1072952-16-9
UN Code
UN 3261
Hazard Statement
Xi
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C6H13BO2
Molecular Weight
127.98
Product Name Synonym
Hex-5-en-1-ylboronic acid
Physical Properties
Off-white solid
Hazardous Class
8
Safety Statements
S26; S36/37/39
Density
1.439 g/cm3
Flash Point
155.175oC
RIDADR
UN 3261
Melting Point
60-62oC

Chemical Information

Hex-5-en-1-ylboronic acid
CAS Number1072952-16-9
PubChem CID46739071
IUPAC Namehex-5-enylboronic acid
Molecular FormulaC6H13BO2
Molecular Weight127.98
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity73
SMILES
B(CCCCC=C)(O)O
InChI
InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h2,8-9H,1,3-6H2
InChIKey
JXFKAWIGNACKQN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hex-5-en-1-ylboronic acid
CAS: 1072952-16-9
CID: 46739071
Formula: C6H13BO2
MW: 127.98
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight127.98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass128.1008598
Monoisotopic Mass128.1008598
Topological Polar Surface Area40.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity73.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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