3-Bromo-2,2-bis(bromomethyl)propanol

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Catalog Number
ACM1522925-1
Product Name
3-Bromo-2,2-bis(bromomethyl)propanol
Structure
Structure
CAS
1522-92-5
Category
Heterocyclic Organic Compound
Description
3-bromo-2,2-bis(bromomethyl)propanol is a white solid. (NTP, 1992)
Synonyms
Pentaerythritol tribromide
IUPAC Name
3-Bromo-2,2-bis(bromomethyl)propan-1-ol
Molecular Weight
324.84
Molecular Formula
C5H9Br3O
Canonical SMILES
C(C(CBr)(CBr)CBr)O
InChI
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
InChI Key
QEJPOEGPNIVDMK-UHFFFAOYSA-N
Boiling Point
131 °C
Melting Point
64-66 °C
Density
2.192±0.06 g/cm3
Solubility
Insoluble (<1 mg/ml at 70.7° F) (NTP, 1992)
Complexity
64.3
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
EC Number
253-057-0
Exact Mass
323.8183
Formal Charge
0
H-Bond Acceptor
1
H-Bond Donor
1
Heavy Atom Count
9
Hydrogen Bond Acceptor Count
1
Hydrogen Bond Donor Count
1
Isotope Atom Count
0
Monoisotopic Mass
321.82035
NSC Number
20521
Rotatable Bond Count
4
Topological Polar Surface Area
20.2 Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
XLogP3
1.9
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