2-(Hydroxymethyl)-1,3-propanediol
Product Information
Molecular Formula
C4H10O3
Molecular Weight
106.12
Description
2-(Hydroxymethyl)-1,3-propanediol (CAS# 4704-94-3) is a useful reactant for the preparation of tetracyanocyclopentadienide amine salts.
Synonyms
2-(hydroxymethyl)propane-1,3-diol; 2-(hydroxymethyl)propane-1,3-diol
IUPAC Name
2-(hydroxymethyl)propane-1,3-diol
SMILES
C(C(CO)CO)O
InChI
InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
InChI Key
SFRDXVJWXWOTEW-UHFFFAOYSA-N
Boiling Point
294.9 °C at 760 mmHg
Melting Point
63-68 °C (dec.) (lit.)
Flash Point
192.2 °CF - closed cup
Purity
97 %
Density
1.213 g/cm3
Appearance
White crystalline
LogP
-1.42050
Computed Properties
XLogP3
-1.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
106.062994177 g/mol
Monoisotopic Mass
106.062994177 g/mol
Topological Polar Surface Area
60.7Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
28.4
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
1
Compound Is Canonicalized
Yes